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ENAMINE-ZINC03244172

 MMsINC code: MMs01326579
Type: Neutral
Formula: C25H22N2O5
SMILES:   O(C(C(=O)Nc1cc(ccc1)C(=O)C)c1ccccc1)C(=O)CNC(=O)c1ccccc1
InChI:   InChI=1/C25H22N2O5/c1-17(28)20-13-8-14-21(15-20)27-25(31)23(18-9-4-2-5-10-18)32-22(29)16-26-24(30)19-11-6-3-7-12-19/h2-15,23H,16H2,1H3,(H,26,30)(H,27,31)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.46 g/mol  logS: -6.01578  SlogP: 3.6377  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0497122  Sterimol/B1: 2.54476  Sterimol/B2: 4.08647  Sterimol/B3: 4.38173
  Sterimol/B4: 11.3803  Sterimol/L: 20.4101 
 
 Surface and Volume Properties
  Accessible surface: 752.984  Positive charged surface: 415.134  Negative charged surface: 337.849  Volume: 407.625
  Hydrophobic surface: 601.156  Hydrophilic surface: 151.828
 
 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.