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ENAMINE-ZINC03580499

 MMsINC code: MMs01517313
Type: Neutral
Formula: C20H16N2O2
SMILES:   Oc1cc(ccc1)C(=O)N\N=C\c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C20H16N2O2/c23-19-8-4-7-18(13-19)20(24)22-21-14-15-9-11-17(12-10-15)16-5-2-1-3-6-16/h1-14,23H,(H,22,24)/b21-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.36 g/mol  logS: -5.60258  SlogP: 3.8231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000553846  Sterimol/B1: 2.12403  Sterimol/B2: 2.20137  Sterimol/B3: 3.53899
  Sterimol/B4: 5.02397  Sterimol/L: 20.6882 
 
 Surface and Volume Properties
  Accessible surface: 598.688  Positive charged surface: 305.765  Negative charged surface: 281.852  Volume: 310
  Hydrophobic surface: 471.545  Hydrophilic surface: 127.143
 
 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.