P40
  Mrv0541 02241214022D          

 32 36  0  0  0  0            999 V2000
    2.4079    1.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1224    1.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369    4.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369    3.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500   -0.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1644   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1644    0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4500    0.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8789   -0.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8789   -1.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5934   -2.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079   -1.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5934   -2.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079   -4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954   -4.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7204   -4.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934   -0.4895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9790   -0.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1224    2.8105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4079    3.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4079    4.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1224    4.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079   -0.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5934   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5934    0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8789   -3.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2645   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2645    0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9790    0.7480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934    0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4079    0.7480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079   -3.3770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 23  1  0  0  0  0
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 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08351

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(C=C1C1=CC2=C(C=C1)N=C(NCCN1CCOCC1)N=C2)C(=O)NC1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C25H29N5O2/c1-17-2-3-19(24(31)28-21-5-6-21)15-22(17)18-4-7-23-20(14-18)16-27-25(29-23)26-8-9-30-10-12-32-13-11-30/h2-4,7,14-16,21H,5-6,8-13H2,1H3,(H,28,31)(H,26,27,29)

> <INCHI_KEY>
MNEXDVSJIUQQRH-UHFFFAOYSA-N

> <FORMULA>
C25H29N5O2

> <MOLECULAR_WEIGHT>
431.5301

> <EXACT_MASS>
431.232125197

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.20448495699769334

> <JCHEM_AVERAGE_POLARIZABILITY>
49.81894477057364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-cyclopropyl-4-methyl-3-(2-{[2-(morpholin-4-yl)ethyl]amino}quinazolin-6-yl)benzamide

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
3.077298406333333

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.702157282678012

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.09910997538331

> <JCHEM_PKA_STRONGEST_BASIC>
6.408967256069761

> <JCHEM_POLAR_SURFACE_AREA>
79.38000000000001

> <JCHEM_REFRACTIVITY>
127.39759999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08351

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-cyclopropyl-4-methyl-3-{2-[(2-morpholin-4-ylethyl)amino]quinazolin-6-yl}benzamide

$$$$