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PUBCHEM-ZINC03687139

 MMsINC code: MMs03041855
Type: Ionized
Formula: C20H23Cl2N2O+
SMILES:   Clc1cc(c2[nH]c(-c3cc(Cl)ccc3OC)c(c2c1)CCCC[NH3+])C
InChI:   InChI=1/C20H22Cl2N2O/c1-12-9-14(22)11-16-15(5-3-4-8-23)20(24-19(12)16)17-10-13(21)6-7-18(17)25-2/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)=50.2678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.323 g/mol  logS: -5.85493  SlogP: 5.02329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216159  Sterimol/B1: 4.78253  Sterimol/B2: 6.18538  Sterimol/B3: 6.42724
  Sterimol/B4: 6.83983  Sterimol/L: 14.8237 
 
 Surface and Volume Properties
  Accessible surface: 664.304  Positive charged surface: 414.052  Negative charged surface: 245.642  Volume: 360.875
  Hydrophobic surface: 567.222  Hydrophilic surface: 97.082
 
 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:


MMs03041854
PUBCHEM-ZINC03687139