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PUBCHEM-ZINC03738222

 MMsINC code: MMs03065198
Type: Ionized
Formula: C22H26ClN2O2+
SMILES:   Clc1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1cc(OC)c(OCC(C)C)cc1
InChI:   InChI=1/C22H25ClN2O2/c1-13(2)12-27-19-7-4-14(10-20(19)26-3)21-22-16(8-9-24-21)17-11-15(23)5-6-18(17)25-22/h4-7,10-11,13,21,24-25H,8-9,12H2,1-3H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.915 g/mol  logS: -5.06138  SlogP: 4.16907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114808  Sterimol/B1: 2.54987  Sterimol/B2: 3.62834  Sterimol/B3: 5.97531
  Sterimol/B4: 7.69073  Sterimol/L: 18.4343 
 
 Surface and Volume Properties
  Accessible surface: 681.328  Positive charged surface: 476.405  Negative charged surface: 199.634  Volume: 379.75
  Hydrophobic surface: 583.994  Hydrophilic surface: 97.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03065197
PUBCHEM-ZINC03738222