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CHEMSTAR-ZINC00046395

 MMsINC code: MMs01072465
Type: Neutral
Formula: C20H15NO2
SMILES:   Oc1ccccc1\C=N\c1ccc(cc1)C(=O)c1ccccc1
InChI:   InChI=1/C20H15NO2/c22-19-9-5-4-8-17(19)14-21-18-12-10-16(11-13-18)20(23)15-6-2-1-3-7-15/h1-14,22H/b21-14+

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Potential Energy
Epot(MMFF94)=112.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.345 g/mol  logS: -5.02048  SlogP: 4.3738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326102  Sterimol/B1: 2.3089  Sterimol/B2: 2.98298  Sterimol/B3: 3.44239
  Sterimol/B4: 6.60159  Sterimol/L: 18.2093 
 
 Surface and Volume Properties
  Accessible surface: 559.573  Positive charged surface: 311.82  Negative charged surface: 247.753  Volume: 299
  Hydrophobic surface: 472.84  Hydrophilic surface: 86.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.