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CHEMBRIDGE-ZINC01110227

 MMsINC code: MMs00661614
Type: Neutral
Formula: C24H19N3O2
SMILES:   O=C(c1cc2nc([nH]c2cc1)-c1ccc(NC(=O)C2CC2)cc1)c1ccccc1
InChI:   InChI=1/C24H19N3O2/c28-22(15-4-2-1-3-5-15)18-10-13-20-21(14-18)27-23(26-20)16-8-11-19(12-9-16)25-24(29)17-6-7-17/h1-5,8-14,17H,6-7H2,(H,25,29)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.435 g/mol  logS: -7.074  SlogP: 4.8094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154369  Sterimol/B1: 2.50816  Sterimol/B2: 2.819  Sterimol/B3: 3.32976
  Sterimol/B4: 8.47422  Sterimol/L: 21.6863 
 
 Surface and Volume Properties
  Accessible surface: 678.001  Positive charged surface: 381.24  Negative charged surface: 296.761  Volume: 366.875
  Hydrophobic surface: 524.495  Hydrophilic surface: 153.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.