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PUBCHEM-ZINC03640186

 MMsINC code: MMs03030922
Type: Ionized
Formula: C20H25ClN3O2+
SMILES:   Clc1cc2c(n(nc2OCCC[NH+](C)C)Cc2ccc(OC)cc2)cc1
InChI:   InChI=1/C20H24ClN3O2/c1-23(2)11-4-12-26-20-18-13-16(21)7-10-19(18)24(22-20)14-15-5-8-17(25-3)9-6-15/h5-10,13H,4,11-12,14H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.9026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.892 g/mol  logS: -4.55109  SlogP: 2.9264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046542  Sterimol/B1: 3.90393  Sterimol/B2: 3.90788  Sterimol/B3: 4.70051
  Sterimol/B4: 7.715  Sterimol/L: 19.3484 
 
 Surface and Volume Properties
  Accessible surface: 691.891  Positive charged surface: 492.125  Negative charged surface: 193.583  Volume: 371.25
  Hydrophobic surface: 597.064  Hydrophilic surface: 94.827
 
 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:


MMs03030921
PUBCHEM-ZINC03640186