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PUBCHEM-ZINC02130409

 MMsINC code: MMs02874364
Type: Neutral
Formula: C25H20N2O3
SMILES:   Oc1ccccc1N1C(=O)C(CC1=O)c1c2c(n(c1)Cc1ccccc1)cccc2
InChI:   InChI=1/C25H20N2O3/c28-23-13-7-6-12-22(23)27-24(29)14-19(25(27)30)20-16-26(15-17-8-2-1-3-9-17)21-11-5-4-10-18(20)21/h1-13,16,19,28H,14-15H2/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.446 g/mol  logS: -5.19284  SlogP: 4.7087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982273  Sterimol/B1: 2.28698  Sterimol/B2: 2.36032  Sterimol/B3: 5.06066
  Sterimol/B4: 9.81577  Sterimol/L: 15.2327 
 
 Surface and Volume Properties
  Accessible surface: 654.468  Positive charged surface: 342.862  Negative charged surface: 306.871  Volume: 380.875
  Hydrophobic surface: 533.275  Hydrophilic surface: 121.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.