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PUBCHEM-ZINC00686955

 MMsINC code: MMs02727576
Type: Neutral
Formula: C26H23ClN2O2
SMILES:   Clc1ccccc1C(=O)N1CCc2c([nH]c3c2cccc3)C1c1ccc(OCC)cc1
InChI:   InChI=1/C26H23ClN2O2/c1-2-31-18-13-11-17(12-14-18)25-24-20(19-7-4-6-10-23(19)28-24)15-16-29(25)26(30)21-8-3-5-9-22(21)27/h3-14,25,28H,2,15-16H2,1H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.935 g/mol  logS: -6.69939  SlogP: 6.10337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222077  Sterimol/B1: 3.40003  Sterimol/B2: 4.55433  Sterimol/B3: 4.87729
  Sterimol/B4: 9.94987  Sterimol/L: 16.1668 
 
 Surface and Volume Properties
  Accessible surface: 688.601  Positive charged surface: 383.834  Negative charged surface: 298.525  Volume: 405.75
  Hydrophobic surface: 619.258  Hydrophilic surface: 69.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.