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PUBCHEM-ZINC03687539

 MMsINC code: MMs03042093
Type: Ionized
Formula: C19H20Cl3N2O+
SMILES:   Clc1c2c([nH]c(-c3cc(Cl)ccc3OC)c2CCCC[NH3+])cc(Cl)c1
InChI:   InChI=1/C19H19Cl3N2O/c1-25-17-6-5-11(20)8-14(17)19-13(4-2-3-7-23)18-15(22)9-12(21)10-16(18)24-19/h5-6,8-10,24H,2-4,7,23H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.0289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.741 g/mol  logS: -6.42875  SlogP: 5.36827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246311  Sterimol/B1: 2.37013  Sterimol/B2: 3.23564  Sterimol/B3: 8.39215
  Sterimol/B4: 9.64582  Sterimol/L: 15.1622 
 
 Surface and Volume Properties
  Accessible surface: 647.991  Positive charged surface: 371.663  Negative charged surface: 271.959  Volume: 359.5
  Hydrophobic surface: 544.684  Hydrophilic surface: 103.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03042092
PUBCHEM-ZINC03687539