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ASINEX-ZINC00752424

 MMsINC code: MMs00156516
Type: Neutral
Formula: C17H18Cl3N2+
SMILES:   Clc1cc(Cl)ccc1C[NH+]1CCN(CC1)c1cc(Cl)ccc1
InChI:   InChI=1/C17H17Cl3N2/c18-14-2-1-3-16(10-14)22-8-6-21(7-9-22)12-13-4-5-15(19)11-17(13)20/h1-5,10-11H,6-9,12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.704 g/mol  logS: -5.3054  SlogP: 3.8183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712919  Sterimol/B1: 2.53071  Sterimol/B2: 3.5299  Sterimol/B3: 3.63046
  Sterimol/B4: 6.23806  Sterimol/L: 18.0646 
 
 Surface and Volume Properties
  Accessible surface: 577.796  Positive charged surface: 284.372  Negative charged surface: 293.424  Volume: 323.125
  Hydrophobic surface: 552.236  Hydrophilic surface: 25.56
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00156517
ASINEX-ZINC00752424