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PUBCHEM-ZINC04699182

 MMsINC code: MMs03159239
Type: Ionized
Formula: C18H20Cl4N+
SMILES:   Clc1cc(Cl)ccc1C[NH+](Cc1ccc(Cl)cc1Cl)CCCC
InChI:   InChI=1/C18H19Cl4N/c1-2-3-8-23(11-13-4-6-15(19)9-17(13)21)12-14-5-7-16(20)10-18(14)22/h4-7,9-10H,2-3,8,11-12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.177 g/mol  logS: -6.9812  SlogP: 6.2182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2168  Sterimol/B1: 2.28739  Sterimol/B2: 3.49398  Sterimol/B3: 4.41251
  Sterimol/B4: 10.7707  Sterimol/L: 14.4641 
 
 Surface and Volume Properties
  Accessible surface: 613.342  Positive charged surface: 289.393  Negative charged surface: 323.949  Volume: 354
  Hydrophobic surface: 581.593  Hydrophilic surface: 31.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03159238
PUBCHEM-ZINC04699182