IID
  Mrv0541 02241213462D          

 30 33  0  0  0  0            999 V2000
    3.1531    0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4386    0.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241    0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7241    1.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4386    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1531    1.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395    0.6217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546    1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9395    1.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3704    1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829    0.5747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6079    0.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0204   -0.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6845   -0.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366   -0.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0436   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956   -1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406   -2.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5337   -2.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9816   -1.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454   -0.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787   -2.9584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829    2.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308   -3.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0204    1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454    1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2579    0.5747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0829    0.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4954   -0.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4954    1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 21 27  1  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07973

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(CN2C(=CC3=C2C=CC=C3)C(=O)NC2CCN(CC2)C(C)C)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H31N3O2/c1-18(2)27-13-11-21(12-14-27)26-25(29)24-16-20-8-4-5-10-23(20)28(24)17-19-7-6-9-22(15-19)30-3/h4-10,15-16,18,21H,11-14,17H2,1-3H3,(H,26,29)

> <INCHI_KEY>
GIPCBGDQVGKMPO-UHFFFAOYSA-N

> <FORMULA>
C25H31N3O2

> <MOLECULAR_WEIGHT>
405.5325

> <EXACT_MASS>
405.241627251

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9927314487259439

> <JCHEM_AVERAGE_POLARIZABILITY>
46.611326628402736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(3-methoxyphenyl)methyl]-N-[1-(propan-2-yl)piperidin-4-yl]-1H-indole-2-carboxamide

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
3.656992316333333

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.724562820607469

> <JCHEM_PKA_STRONGEST_BASIC>
9.13538348673644

> <JCHEM_POLAR_SURFACE_AREA>
46.50000000000001

> <JCHEM_REFRACTIVITY>
121.5881

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07973

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(1-ISOPROPYLPIPERIDIN-4-YL)-1-(3-METHOXYBENZYL)-1H-INDOLE-2-CARBOXAMIDE

$$$$