Mrv1718001051815542D          

 21 23  0  0  0  0            999 V2000
    3.2151    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  8  2  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 17  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  2  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB05585

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(C=C1)N(C)C1=NC(C)=NC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N3O/c1-12-18-16-7-5-4-6-15(16)17(19-12)20(2)13-8-10-14(21-3)11-9-13/h4-11H,1-3H3

> <INCHI_KEY>
SNHCRNMVYDHVDT-UHFFFAOYSA-N

> <FORMULA>
C17H17N3O

> <MOLECULAR_WEIGHT>
279.343

> <EXACT_MASS>
279.137162179

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
31.041873128714446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-methoxyphenyl)-N,2-dimethylquinazolin-4-amine

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
3.9080082440000004

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.937524576702279

> <JCHEM_POLAR_SURFACE_AREA>
38.25000000000001

> <JCHEM_REFRACTIVITY>
83.58449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-methoxyphenyl)-N,2-dimethylquinazolin-4-amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05585

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Verubulin

> <SYNONYMS>
Varbulin; Verubulin

> <INTERNATIONAL_BRANDS>
Azixa

> <SALTS>
Verubulin hydrochloride

$$$$