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PUBCHEM-ZINC03739930

 MMsINC code: MMs03066106
Type: Ionized
Formula: C20H23Cl2N2O+
SMILES:   Clc1c2c([nH]c(-c3ccccc3OCC)c2CCCC[NH3+])c(Cl)cc1
InChI:   InChI=1/C20H22Cl2N2O/c1-2-25-17-9-4-3-7-13(17)19-14(8-5-6-12-23)18-15(21)10-11-16(22)20(18)24-19/h3-4,7,9-11,24H,2,5-6,8,12,23H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.323 g/mol  logS: -6.02167  SlogP: 5.10497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.372273  Sterimol/B1: 2.22064  Sterimol/B2: 4.10967  Sterimol/B3: 8.73695
  Sterimol/B4: 9.39016  Sterimol/L: 13.9078 
 
 Surface and Volume Properties
  Accessible surface: 652.928  Positive charged surface: 406.799  Negative charged surface: 241.768  Volume: 362.375
  Hydrophobic surface: 535.266  Hydrophilic surface: 117.662
 
 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:


MMs03066105
PUBCHEM-ZINC03739930