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ASINEX-ZINC04011749

 MMsINC code: MMs00296177
Type: Neutral
Formula: C23H21ClN2O2
SMILES:   Clc1ccc(cc1)C1=NN(C(C1)c1ccc(OC)cc1OC)c1ccccc1
InChI:   InChI=1/C23H21ClN2O2/c1-27-19-12-13-20(23(14-19)28-2)22-15-21(16-8-10-17(24)11-9-16)25-26(22)18-6-4-3-5-7-18/h3-14,22H,15H2,1-2H3/t22-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.886 g/mol  logS: -6.015  SlogP: 5.8084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225832  Sterimol/B1: 2.09624  Sterimol/B2: 3.97513  Sterimol/B3: 8.24152
  Sterimol/B4: 8.58403  Sterimol/L: 16.7716 
 
 Surface and Volume Properties
  Accessible surface: 660.706  Positive charged surface: 408.474  Negative charged surface: 252.232  Volume: 376
  Hydrophobic surface: 636.768  Hydrophilic surface: 23.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.