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PUBCHEM-ZINC04678105

MMsINC code: MMs03153595

Type: Ionized
Formula: C22H29ClN3O2+
SMILES:   Clc1cc(NC(=O)c2ccc(OC(C)C)cc2)ccc1N1CC[NH+](CC1)CC
InChI:   InChI=1/C22H28ClN3O2/c1-4-25-11-13-26(14-12-25)21-10-7-18(15-20(21)23)24-22(27)17-5-8-19(9-6-17)28-16(2)3/h5-10,15-16H,4,11-14H2,1-3H3,(H,24,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=122.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.946 g/mol  logS: -5.07092  SlogP: 3.1043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181052  Sterimol/B1: 3.25698  Sterimol/B2: 3.48912  Sterimol/B3: 3.68131
  Sterimol/B4: 4.58797  Sterimol/L: 24.0551 
 
 Surface and Volume Properties
  Accessible surface: 715.36  Positive charged surface: 484.068  Negative charged surface: 231.292  Volume: 402
  Hydrophobic surface: 578.464  Hydrophilic surface: 136.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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MMs03153594
PUBCHEM-ZINC04678105