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PUBCHEM-ZINC03687521

 MMsINC code: MMs03042077
Type: Ionized
Formula: C20H23Cl2N2O2+
SMILES:   Clc1c2c([nH]c(-c3cc(OC)cc(OC)c3)c2CCCC[NH3+])cc(Cl)c1
InChI:   InChI=1/C20H22Cl2N2O2/c1-25-14-7-12(8-15(11-14)26-2)20-16(5-3-4-6-23)19-17(22)9-13(21)10-18(19)24-20/h7-11,24H,3-6,23H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.845 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: 0.191973  Sterimol/B1: 2.53462  Sterimol/B2: 5.10395  Sterimol/B3: 7.61663
  Sterimol/B4: 8.42172  Sterimol/L: 15.25 
 
 Surface and Volume Properties
  Accessible surface: 678.114  Positive charged surface: 460.255  Negative charged surface: 212.797  Volume: 370.5
  Hydrophobic surface: 556.022  Hydrophilic surface: 122.092
 
 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:


MMs03042076
PUBCHEM-ZINC03687521