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KEYORGANICS-ZINC04024764

 MMsINC code: MMs02117028
Type: Neutral
Formula: C23H22N4O2
SMILES:   O=C1N(NC(C)=C1Cc1ccccc1)C=1NC(=O)C(Cc2ccccc2)=C(N=1)C
InChI:   InChI=1/C23H22N4O2/c1-15-19(13-17-9-5-3-6-10-17)21(28)25-23(24-15)27-22(29)20(16(2)26-27)14-18-11-7-4-8-12-18/h3-12,26H,13-14H2,1-2H3,(H,24,25,28)

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Potential Energy
Epot(MMFF94)=87.2817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.455 g/mol  logS: -5.19808  SlogP: 2.85234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612255  Sterimol/B1: 2.12781  Sterimol/B2: 3.67294  Sterimol/B3: 4.28572
  Sterimol/B4: 8.19834  Sterimol/L: 18.3375 
 
 Surface and Volume Properties
  Accessible surface: 649.236  Positive charged surface: 383.116  Negative charged surface: 266.119  Volume: 375.5
  Hydrophobic surface: 537.316  Hydrophilic surface: 111.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.