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PUBCHEM-ZINC05636950

 MMsINC code: MMs03331500
Type: Ionized
Formula: C18H20Cl2N+
SMILES:   Clc1ccccc1C([NH+]1CCCCC1)c1cc(Cl)ccc1
InChI:   InChI=1/C18H19Cl2N/c19-15-8-6-7-14(13-15)18(21-11-4-1-5-12-21)16-9-2-3-10-17(16)20/h2-3,6-10,13,18H,1,4-5,11-12H2/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.271 g/mol  logS: -5.22257  SlogP: 4.2471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269829  Sterimol/B1: 3.02594  Sterimol/B2: 3.64614  Sterimol/B3: 6.31394
  Sterimol/B4: 8.87686  Sterimol/L: 11.2385 
 
 Surface and Volume Properties
  Accessible surface: 543.256  Positive charged surface: 299.188  Negative charged surface: 244.067  Volume: 311.625
  Hydrophobic surface: 532.588  Hydrophilic surface: 10.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03331499
PUBCHEM-ZINC05636950