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PUBCHEM-ZINC06388152

 MMsINC code: MMs03701123
Type: Ionized
Formula: C18H23ClN3+
SMILES:   Clc1cc(ccc1)C([NH+]1CCNCC1)c1ncc(cc1)CC
InChI:   InChI=1/C18H22ClN3/c1-2-14-6-7-17(21-13-14)18(22-10-8-20-9-11-22)15-4-3-5-16(19)12-15/h3-7,12-13,18,20H,2,8-11H2,1H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.856 g/mol  logS: -3.22038  SlogP: 1.97037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147991  Sterimol/B1: 3.70726  Sterimol/B2: 5.09152  Sterimol/B3: 5.32698
  Sterimol/B4: 6.7634  Sterimol/L: 13.9374 
 
 Surface and Volume Properties
  Accessible surface: 580.266  Positive charged surface: 395.252  Negative charged surface: 185.014  Volume: 323.25
  Hydrophobic surface: 513.368  Hydrophilic surface: 66.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03701122
PUBCHEM-ZINC06388152