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PUBCHEM-ZINC03687514

 MMsINC code: MMs03042069
Type: Ionized
Formula: C20H23Cl2N2O2+
SMILES:   Clc1c2c([nH]c(-c3ccc(OC)cc3OC)c2CCCC[NH3+])cc(Cl)c1
InChI:   InChI=1/C20H22Cl2N2O2/c1-25-13-6-7-14(18(11-13)26-2)20-15(5-3-4-8-23)19-16(22)9-12(21)10-17(19)24-20/h6-7,9-11,24H,3-5,8,23H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.322 g/mol  logS: -5.74484  SlogP: 4.72347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223081  Sterimol/B1: 2.51113  Sterimol/B2: 6.5179  Sterimol/B3: 7.12387
  Sterimol/B4: 8.38282  Sterimol/L: 15.411 
 
 Surface and Volume Properties
  Accessible surface: 663.469  Positive charged surface: 453.601  Negative charged surface: 205.904  Volume: 369.375
  Hydrophobic surface: 552.017  Hydrophilic surface: 111.452
 
 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:


MMs03042068
PUBCHEM-ZINC03687514