Mrv1652309112105342D
19 21 0 0 0 0 999 V2000
-1.2822 -1.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4752 -1.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0768 -2.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 -2.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4358 -2.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2428 -2.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7948 -3.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5399 -3.9893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7329 -4.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1809 -3.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
5 10 1 0 0 0 0
4 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
14 19 1 0 0 0 0
11 19 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0249091
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCN(N1C=CC2=CC=CC=C12)C1=CC=NC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C16H17N3/c1-2-12-18(15-7-10-17-11-8-15)19-13-9-14-5-3-4-6-16(14)19/h3-11,13H,2,12H2,1H3
> <INCHI_KEY>
OTPPJICEBWOCKD-UHFFFAOYSA-N
> <FORMULA>
C16H17N3
> <MOLECULAR_WEIGHT>
251.333
> <EXACT_MASS>
251.142247559
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
36
> <JCHEM_AVERAGE_POLARIZABILITY>
28.24742404342254
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
N-propyl-N-(pyridin-4-yl)-1H-indol-1-amine
> <ALOGPS_LOGP>
3.59
> <JCHEM_LOGP>
3.213661649333333
> <ALOGPS_LOGS>
-2.75
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_BASIC>
10.958960601091784
> <JCHEM_POLAR_SURFACE_AREA>
21.060000000000002
> <JCHEM_REFRACTIVITY>
89.15680000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.43e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
besipirdine
> <JCHEM_VEBER_RULE>
1
$$$$