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CHEMBRIDGE-ZINC00437558

 MMsINC code: MMs00614904
Type: Neutral
Formula: C20H17N3O2
SMILES:   O=C(NC(=O)NC(c1ccccc1)c1ccccc1)c1ncccc1
InChI:   InChI=1/C20H17N3O2/c24-19(17-13-7-8-14-21-17)23-20(25)22-18(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,18H,(H2,22,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.375 g/mol  logS: -4.19012  SlogP: 3.4061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106654  Sterimol/B1: 2.39655  Sterimol/B2: 3.27404  Sterimol/B3: 4.94397
  Sterimol/B4: 9.01357  Sterimol/L: 16.0408 
 
 Surface and Volume Properties
  Accessible surface: 606.598  Positive charged surface: 343.336  Negative charged surface: 263.262  Volume: 321.75
  Hydrophobic surface: 506.187  Hydrophilic surface: 100.411
 
 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.