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PUBCHEM-ZINC00562423

 MMsINC code: MMs02703961
Type: Neutral
Formula: C15H16N2O2
SMILES:   o1c(C)c(cc1C)\C=N\c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C15H16N2O2/c1-10-8-13(11(2)19-10)9-16-14-4-6-15(7-5-14)17-12(3)18/h4-9H,1-3H3,(H,17,18)/b16-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.305 g/mol  logS: -3.7445  SlogP: 3.60544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019843  Sterimol/B1: 2.38042  Sterimol/B2: 2.81567  Sterimol/B3: 3.12819
  Sterimol/B4: 5.27544  Sterimol/L: 17.9492 
 
 Surface and Volume Properties
  Accessible surface: 525.983  Positive charged surface: 316.282  Negative charged surface: 209.701  Volume: 258.75
  Hydrophobic surface: 449.873  Hydrophilic surface: 76.11
 
 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.