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CHEMBRIDGE-ZINC01201006

 MMsINC code: MMs00686668
Type: Neutral
Formula: C28H26ClN3O2
SMILES:   Clc1ccc(N2CCN(CC2)C(=O)c2cc(nc3c2cccc3)-c2ccc(OCC)cc2)cc1
InChI:   InChI=1/C28H26ClN3O2/c1-2-34-23-13-7-20(8-14-23)27-19-25(24-5-3-4-6-26(24)30-27)28(33)32-17-15-31(16-18-32)22-11-9-21(29)10-12-22/h3-14,19H,2,15-18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.988 g/mol  logS: -7.39121  SlogP: 5.9163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810037  Sterimol/B1: 2.4304  Sterimol/B2: 4.51891  Sterimol/B3: 4.52003
  Sterimol/B4: 11.6939  Sterimol/L: 20.4566 
 
 Surface and Volume Properties
  Accessible surface: 774.956  Positive charged surface: 445.061  Negative charged surface: 319.354  Volume: 450.75
  Hydrophobic surface: 687.996  Hydrophilic surface: 86.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.