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ENAMINE-ZINC03222965

 MMsINC code: MMs01314529
Type: Neutral
Formula: C25H22N2O5
SMILES:   O(C(C(=O)Nc1cc(ccc1)C(=O)C)c1ccccc1)C(=O)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C25H22N2O5/c1-16(28)20-9-6-10-22(15-20)27-24(30)23(18-7-4-3-5-8-18)32-25(31)19-11-13-21(14-12-19)26-17(2)29/h3-15,23H,1-2H3,(H,26,29)(H,27,30)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.46 g/mol  logS: -6.05266  SlogP: 4.4799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048439  Sterimol/B1: 2.3798  Sterimol/B2: 3.92036  Sterimol/B3: 4.10413
  Sterimol/B4: 12.3296  Sterimol/L: 20.035 
 
 Surface and Volume Properties
  Accessible surface: 743.657  Positive charged surface: 410.103  Negative charged surface: 333.553  Volume: 409
  Hydrophobic surface: 594.775  Hydrophilic surface: 148.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.