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ENAMINE-ZINC05415082

 MMsINC code: MMs01610431
Type: Neutral
Formula: C20H16N2O2
SMILES:   OC(=O)c1ccc(N\N=C\c2ccc(cc2)-c2ccccc2)cc1
InChI:   InChI=1/C20H16N2O2/c23-20(24)18-10-12-19(13-11-18)22-21-14-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-14,22H,(H,23,24)/b21-14+

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Potential Energy
Epot(MMFF94)=98.8169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.36 g/mol  logS: -5.40269  SlogP: 4.4978  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.55719e-07  Sterimol/B1: 2.09858  Sterimol/B2: 2.10218  Sterimol/B3: 3.38277
  Sterimol/B4: 6.18917  Sterimol/L: 19.9828 
 
 Surface and Volume Properties
  Accessible surface: 591.584  Positive charged surface: 303.51  Negative charged surface: 277.002  Volume: 310.625
  Hydrophobic surface: 453.73  Hydrophilic surface: 137.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01610432
ENAMINE-ZINC05415082