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NCID-ZINC01607631

 MMsINC code: MMs02259345
Type: Neutral
Formula: C22H22ClN3O2
SMILES:   Clc1cc2nccc(Nc3cc(C(=O)N4CCC(CC4)C)c(O)cc3)c2cc1
InChI:   InChI=1/C22H22ClN3O2/c1-14-7-10-26(11-8-14)22(28)18-13-16(3-5-21(18)27)25-19-6-9-24-20-12-15(23)2-4-17(19)20/h2-6,9,12-14,27H,7-8,10-11H2,1H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.89 g/mol  logS: -5.27559  SlogP: 5.2095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140367  Sterimol/B1: 2.55638  Sterimol/B2: 2.59081  Sterimol/B3: 6.41963
  Sterimol/B4: 8.7198  Sterimol/L: 17.086 
 
 Surface and Volume Properties
  Accessible surface: 646.37  Positive charged surface: 392.825  Negative charged surface: 248.977  Volume: 367.375
  Hydrophobic surface: 524.608  Hydrophilic surface: 121.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.