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CHEMDIV-ZINC05028629

 MMsINC code: MMs00980106
Type: Neutral
Formula: C25H21N3O2
SMILES:   O(C)c1cc(ccc1)CN1C=C2C(=NN=C2c2ccc(OC)cc2)c2c1cccc2
InChI:   InChI=1/C25H21N3O2/c1-29-19-12-10-18(11-13-19)24-22-16-28(15-17-6-5-7-20(14-17)30-2)23-9-4-3-8-21(23)25(22)27-26-24/h3-14,16H,15H2,1-2H3

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Potential Energy
Epot(MMFF94)=184.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.462 g/mol  logS: -6.46641  SlogP: 5.0813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812147  Sterimol/B1: 3.17252  Sterimol/B2: 4.55668  Sterimol/B3: 5.99839
  Sterimol/B4: 7.7692  Sterimol/L: 16.1188 
 
 Surface and Volume Properties
  Accessible surface: 677.491  Positive charged surface: 427.272  Negative charged surface: 250.219  Volume: 384.625
  Hydrophobic surface: 587.506  Hydrophilic surface: 89.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.