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ENAMINE-ZINC05956784

 MMsINC code: MMs01648583
Type: Neutral
Formula: C20H16N2O3
SMILES:   O1c2c(cc(cc2)C)/C(/C=C1c1ccc(OC)cc1)=C(\C(=O)N)/C#N
InChI:   InChI=1/C20H16N2O3/c1-12-3-8-18-16(9-12)15(17(11-21)20(22)23)10-19(25-18)13-4-6-14(24-2)7-5-13/h3-10H,1-2H3,(H2,22,23)/b17-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.359 g/mol  logS: -5.92237  SlogP: 3.1996  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00731753  Sterimol/B1: 2.43065  Sterimol/B2: 2.74594  Sterimol/B3: 3.82112
  Sterimol/B4: 8.0016  Sterimol/L: 17.257 
 
 Surface and Volume Properties
  Accessible surface: 569.107  Positive charged surface: 347.433  Negative charged surface: 221.674  Volume: 314.25
  Hydrophobic surface: 417.106  Hydrophilic surface: 152.001
 
 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.