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ASINEX-ZINC04713078

 MMsINC code: MMs00362529
Type: Neutral
Formula: C25H28N2O3
SMILES:   O(CC(O)CN(CC(=O)NC(c1ccccc1)c1ccccc1)C)c1ccccc1
InChI:   InChI=1/C25H28N2O3/c1-27(17-22(28)19-30-23-15-9-4-10-16-23)18-24(29)26-25(20-11-5-2-6-12-20)21-13-7-3-8-14-21/h2-16,22,25,28H,17-19H2,1H3,(H,26,29)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.51 g/mol  logS: -4.83898  SlogP: 3.3594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596212  Sterimol/B1: 2.07897  Sterimol/B2: 3.78148  Sterimol/B3: 6.21209
  Sterimol/B4: 7.35468  Sterimol/L: 21.4795 
 
 Surface and Volume Properties
  Accessible surface: 745.536  Positive charged surface: 464.067  Negative charged surface: 281.469  Volume: 414.125
  Hydrophobic surface: 671.778  Hydrophilic surface: 73.758
 
 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.