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PUBCHEM-ZINC01999589

 MMsINC code: MMs02841933
Type: Ionized
Formula: C20H25ClNO2+
SMILES:   Clc1cc(ccc1)CCC1[NH+](CCc2c1cc(OC)c(OC)c2)C
InChI:   InChI=1/C20H24ClNO2/c1-22-10-9-15-12-19(23-2)20(24-3)13-17(15)18(22)8-7-14-5-4-6-16(21)11-14/h4-6,11-13,18H,7-10H2,1-3H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.878 g/mol  logS: -4.282  SlogP: 3.19734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176665  Sterimol/B1: 2.44911  Sterimol/B2: 3.1646  Sterimol/B3: 5.47691
  Sterimol/B4: 9.98188  Sterimol/L: 15.3891 
 
 Surface and Volume Properties
  Accessible surface: 612.773  Positive charged surface: 432.221  Negative charged surface: 180.551  Volume: 349.875
  Hydrophobic surface: 567.252  Hydrophilic surface: 45.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02841932
PUBCHEM-ZINC01999589