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ENAMINE-ZINC06879077

 MMsINC code: MMs01708168
Type: Neutral
Formula: C25H24N2O4
SMILES:   O(C(C(=O)Nc1cc(cc(c1)C)C)c1ccccc1)C(=O)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C25H24N2O4/c1-16-13-17(2)15-22(14-16)27-24(29)23(19-7-5-4-6-8-19)31-25(30)20-9-11-21(12-10-20)26-18(3)28/h4-15,23H,1-3H3,(H,26,28)(H,27,29)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.477 g/mol  logS: -6.68823  SlogP: 4.89414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823841  Sterimol/B1: 2.51403  Sterimol/B2: 3.91423  Sterimol/B3: 6.63253
  Sterimol/B4: 8.19963  Sterimol/L: 21.0079 
 
 Surface and Volume Properties
  Accessible surface: 744.212  Positive charged surface: 431.713  Negative charged surface: 312.499  Volume: 409.375
  Hydrophobic surface: 630.911  Hydrophilic surface: 113.301
 
 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.