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IBS-ZINC04672510

 MMsINC code: MMs01888253
Type: Neutral
Formula: C25H22N2O4
SMILES:   O(C(=O)C)c1cc(ccc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NCc1ccccc1
InChI:   InChI=1/C25H22N2O4/c1-18(28)31-22-14-8-11-20(15-22)16-23(27-24(29)21-12-6-3-7-13-21)25(30)26-17-19-9-4-2-5-10-19/h2-16H,17H2,1H3,(H,26,30)(H,27,29)/b23-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.533 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: 0.0851739  Sterimol/B1: 2.12537  Sterimol/B2: 2.28637  Sterimol/B3: 6.0699
  Sterimol/B4: 10.814  Sterimol/L: 18.7844 
 
 Surface and Volume Properties
  Accessible surface: 714.583  Positive charged surface: 400.03  Negative charged surface: 314.554  Volume: 401.125
  Hydrophobic surface: 609.862  Hydrophilic surface: 104.721
 
 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.