Mrv1909 01172018302D          

 28 31  0  0  0  0            999 V2000
   -3.1965   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7675    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7675    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7675    2.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0532    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0532    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7675   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7675   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4820   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1965   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0532   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3758   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3758   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0902    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0902   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893   -1.2861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0743   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893    0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    0.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966    0.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0532   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 14  1  2  0  0  0  0
  3  2  1  0  0  0  0
 11  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
 10  5  2  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 15 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 28 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 22 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 25 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05575

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)CNC2=CC(NC(=O)C3=C(NCC4=CC=NC=C4)N=CC=C3)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H23N5O/c1-22(2)14-26-19-12-16(5-6-18(19)22)27-21(28)17-4-3-9-24-20(17)25-13-15-7-10-23-11-8-15/h3-12,26H,13-14H2,1-2H3,(H,24,25)(H,27,28)

> <INCHI_KEY>
RAHBGWKEPAQNFF-UHFFFAOYSA-N

> <FORMULA>
C22H23N5O

> <MOLECULAR_WEIGHT>
373.4509

> <EXACT_MASS>
373.190260383

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.999881466454998

> <JCHEM_AVERAGE_POLARIZABILITY>
40.660772280899565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3,3-dimethyl-2,3-dihydro-1H-indol-6-yl)-2-{[(pyridin-4-yl)methyl]amino}pyridine-3-carboxamide

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
3.3271348523333337

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.60129680367858

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.555175131717858

> <JCHEM_PKA_STRONGEST_BASIC>
5.425247188140435

> <JCHEM_POLAR_SURFACE_AREA>
78.94

> <JCHEM_REFRACTIVITY>
114.77069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
motesanib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05575

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Motesanib

> <SYNONYMS>
Motesanib

> <SALTS>
Motesanib diphosphate; Motesanib phosphate

$$$$