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ASINEX-ZINC04713079

 MMsINC code: MMs00362530
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.372 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: 0.111803  Sterimol/B1: 2.24824  Sterimol/B2: 2.92306  Sterimol/B3: 7.47685
  Sterimol/B4: 9.27754  Sterimol/L: 20.4658 
 
 Surface and Volume Properties
  Accessible surface: 740.277  Positive charged surface: 465.659  Negative charged surface: 274.618  Volume: 411.875
  Hydrophobic surface: 666.253  Hydrophilic surface: 74.024
 
 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.