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IBS-ZINC02193433

 MMsINC code: MMs01798080
Type: Neutral
Formula: C25H22N2O4
SMILES:   O(C(=O)C)c1ccccc1\C=C(\NC(=O)c1ccccc1)/C(=O)NCc1ccccc1
InChI:   InChI=1/C25H22N2O4/c1-18(28)31-23-15-9-8-14-21(23)16-22(27-24(29)20-12-6-3-7-13-20)25(30)26-17-19-10-4-2-5-11-19/h2-16H,17H2,1H3,(H,26,30)(H,27,29)/b22-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -6.16427  SlogP: 3.9656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212393  Sterimol/B1: 2.07047  Sterimol/B2: 2.36661  Sterimol/B3: 8.6425
  Sterimol/B4: 9.82069  Sterimol/L: 16.3962 
 
 Surface and Volume Properties
  Accessible surface: 692.245  Positive charged surface: 396.205  Negative charged surface: 296.041  Volume: 399.875
  Hydrophobic surface: 616.131  Hydrophilic surface: 76.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.