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PUBCHEM-ZINC03648189

 MMsINC code: MMs03033406
Type: Neutral
Formula: C25H20N2O2
SMILES:   O(CCn1cc(c2c1cccc2)\C=C\1/c2c(NC/1=O)cccc2)c1ccccc1
InChI:   InChI=1/C25H20N2O2/c28-25-22(21-11-4-6-12-23(21)26-25)16-18-17-27(24-13-7-5-10-20(18)24)14-15-29-19-8-2-1-3-9-19/h1-13,16-17H,14-15H2,(H,26,28)/b22-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.447 g/mol  logS: -6.02131  SlogP: 5.4794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120695  Sterimol/B1: 3.82089  Sterimol/B2: 3.8852  Sterimol/B3: 5.42438
  Sterimol/B4: 8.38664  Sterimol/L: 17.0755 
 
 Surface and Volume Properties
  Accessible surface: 656.034  Positive charged surface: 368.163  Negative charged surface: 283.389  Volume: 372.375
  Hydrophobic surface: 565.118  Hydrophilic surface: 90.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.