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PUBCHEM-ZINC03739747

 MMsINC code: MMs03065984
Type: Ionized
Formula: C20H22ClN2O2+
SMILES:   Clc1cc2c([nH]c(-c3cc4OCCOc4cc3)c2CCCC[NH3+])cc1
InChI:   InChI=1/C20H21ClN2O2/c21-14-5-6-17-16(12-14)15(3-1-2-8-22)20(23-17)13-4-7-18-19(11-13)25-10-9-24-18/h4-7,11-12,23H,1-3,8-10,22H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.861 g/mol  logS: -5.15939  SlogP: 3.82407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110392  Sterimol/B1: 2.65155  Sterimol/B2: 4.64839  Sterimol/B3: 5.41266
  Sterimol/B4: 8.93526  Sterimol/L: 17.0968 
 
 Surface and Volume Properties
  Accessible surface: 636.176  Positive charged surface: 438.2  Negative charged surface: 192.833  Volume: 342.125
  Hydrophobic surface: 511.306  Hydrophilic surface: 124.87
 
 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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Parent related molecule:


MMs03065983
PUBCHEM-ZINC03739747