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ENAMINE-ZINC03302035

 MMsINC code: MMs01359127
Type: Neutral
Formula: C25H24N2O4
SMILES:   O(C(C(=O)Nc1ccc(NC(=O)C)cc1)C)C(=O)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H24N2O4/c1-17(24(29)27-22-15-13-21(14-16-22)26-18(2)28)31-25(30)23(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-17,23H,1-2H3,(H,26,28)(H,27,29)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -6.00363  SlogP: 4.3473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798948  Sterimol/B1: 2.24848  Sterimol/B2: 5.56683  Sterimol/B3: 5.76773
  Sterimol/B4: 6.73845  Sterimol/L: 20.6339 
 
 Surface and Volume Properties
  Accessible surface: 729.282  Positive charged surface: 423.054  Negative charged surface: 306.227  Volume: 405.625
  Hydrophobic surface: 598.585  Hydrophilic surface: 130.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.