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CHEMBRIDGE-ZINC04736797

 MMsINC code: MMs00781235
Type: Neutral
Formula: C18H15ClN2O
SMILES:   Clc1cc(ccc1C(=O)Nc1c2nc(ccc2ccc1)C)C
InChI:   InChI=1/C18H15ClN2O/c1-11-6-9-14(15(19)10-11)18(22)21-16-5-3-4-13-8-7-12(2)20-17(13)16/h3-10H,1-2H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.784 g/mol  logS: -5.46501  SlogP: 4.75734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160511  Sterimol/B1: 2.40554  Sterimol/B2: 3.35217  Sterimol/B3: 4.26303
  Sterimol/B4: 6.59816  Sterimol/L: 15.8829 
 
 Surface and Volume Properties
  Accessible surface: 550.516  Positive charged surface: 292.786  Negative charged surface: 252.87  Volume: 291.625
  Hydrophobic surface: 514.842  Hydrophilic surface: 35.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.