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PUBCHEM-ZINC06240386

 MMsINC code: MMs03631998
Type: Neutral
Formula: C20H17NO2
SMILES:   O1C(=N\C(=C\C(=C/c2ccccc2)\CC)\C1=O)c1ccccc1
InChI:   InChI=1/C20H17NO2/c1-2-15(13-16-9-5-3-6-10-16)14-18-20(22)23-19(21-18)17-11-7-4-8-12-17/h3-14H,2H2,1H3/b15-13+,18-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.361 g/mol  logS: -6.7219  SlogP: 4.3675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578218  Sterimol/B1: 2.3069  Sterimol/B2: 2.37658  Sterimol/B3: 4.52009
  Sterimol/B4: 6.86592  Sterimol/L: 18.3 
 
 Surface and Volume Properties
  Accessible surface: 558.302  Positive charged surface: 317.182  Negative charged surface: 241.12  Volume: 303.75
  Hydrophobic surface: 478.998  Hydrophilic surface: 79.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.