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PUBCHEM-ZINC03687123

 MMsINC code: MMs03041847
Type: Ionized
Formula: C21H26ClN2O2+
SMILES:   Clc1cc(c2[nH]c(-c3cc(OC)c(OC)cc3)c(c2c1)CCCC[NH3+])C
InChI:   InChI=1/C21H25ClN2O2/c1-13-10-15(22)12-17-16(6-4-5-9-23)21(24-20(13)17)14-7-8-18(25-2)19(11-14)26-3/h7-8,10-12,24H,4-6,9,23H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.904 g/mol  logS: -5.17102  SlogP: 4.37849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188308  Sterimol/B1: 2.41664  Sterimol/B2: 4.46027  Sterimol/B3: 4.81704
  Sterimol/B4: 9.89052  Sterimol/L: 16.1485 
 
 Surface and Volume Properties
  Accessible surface: 679.878  Positive charged surface: 497  Negative charged surface: 178.575  Volume: 371.25
  Hydrophobic surface: 569.663  Hydrophilic surface: 110.215
 
 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:


MMs03041846
PUBCHEM-ZINC03687123