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ENAMINE-ZINC04846836

 MMsINC code: MMs01557668
Type: Neutral
Formula: C25H23NO4
SMILES:   O(C(=O)c1ccccc1Cc1ccccc1)C(C(=O)Nc1ccc(cc1)C(=O)C)C
InChI:   InChI=1/C25H23NO4/c1-17(27)20-12-14-22(15-13-20)26-24(28)18(2)30-25(29)23-11-7-6-10-21(23)16-19-8-4-3-5-9-19/h3-15,18H,16H2,1-2H3,(H,26,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.462 g/mol  logS: -6.5189  SlogP: 4.66397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480021  Sterimol/B1: 2.27072  Sterimol/B2: 2.59066  Sterimol/B3: 5.96912
  Sterimol/B4: 7.57217  Sterimol/L: 21.9436 
 
 Surface and Volume Properties
  Accessible surface: 707.77  Positive charged surface: 401.196  Negative charged surface: 306.574  Volume: 391.625
  Hydrophobic surface: 592.328  Hydrophilic surface: 115.442
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.