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CHEMBRIDGE-ZINC04990215

 MMsINC code: MMs00822564
Type: Neutral
Formula: C13H18Cl2N+
SMILES:   Clc1c(cccc1Cl)C[NH+]1CCCCCC1
InChI:   InChI=1/C13H17Cl2N/c14-12-7-5-6-11(13(12)15)10-16-8-3-1-2-4-9-16/h5-7H,1-4,8-10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.2 g/mol  logS: -3.65644  SlogP: 3.2187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111707  Sterimol/B1: 2.78046  Sterimol/B2: 3.01074  Sterimol/B3: 3.96128
  Sterimol/B4: 5.98291  Sterimol/L: 13.3015 
 
 Surface and Volume Properties
  Accessible surface: 461.828  Positive charged surface: 279.791  Negative charged surface: 182.037  Volume: 248.875
  Hydrophobic surface: 445.436  Hydrophilic surface: 16.392
 
 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


MMs00822565
CHEMBRIDGE-ZINC04990215