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CHEMDIV-ZINC06838070

 MMsINC code: MMs01045250
Type: Neutral
Formula: C16H14N2O2
SMILES:   o1nc(c2c1cccc2)CC(=O)NCc1ccccc1
InChI:   InChI=1/C16H14N2O2/c19-16(17-11-12-6-2-1-3-7-12)10-14-13-8-4-5-9-15(13)20-18-14/h1-9H,10-11H2,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.3 g/mol  logS: -4.00633  SlogP: 2.95307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346048  Sterimol/B1: 2.83086  Sterimol/B2: 3.50609  Sterimol/B3: 3.81359
  Sterimol/B4: 4.90142  Sterimol/L: 16.7055 
 
 Surface and Volume Properties
  Accessible surface: 517.221  Positive charged surface: 285.996  Negative charged surface: 227.588  Volume: 258.625
  Hydrophobic surface: 444.81  Hydrophilic surface: 72.411
 
 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.