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PUBCHEM-ZINC03640449

 MMsINC code: MMs03031036
Type: Ionized
Formula: C19H23ClN3O2+
SMILES:   Clc1cc2c(n(nc2OCC[NH+](C)C)Cc2ccc(OC)cc2)cc1
InChI:   InChI=1/C19H22ClN3O2/c1-22(2)10-11-25-19-17-12-15(20)6-9-18(17)23(21-19)13-14-4-7-16(24-3)8-5-14/h4-9,12H,10-11,13H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.865 g/mol  logS: -4.34932  SlogP: 2.5363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764594  Sterimol/B1: 2.86759  Sterimol/B2: 3.64333  Sterimol/B3: 5.12992
  Sterimol/B4: 8.25676  Sterimol/L: 17.7571 
 
 Surface and Volume Properties
  Accessible surface: 650.468  Positive charged surface: 453.431  Negative charged surface: 191.179  Volume: 352.375
  Hydrophobic surface: 566.314  Hydrophilic surface: 84.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03031035
PUBCHEM-ZINC03640449