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PUBCHEM-ZINC06228308

 MMsINC code: MMs03623301
Type: Ionized
Formula: C15H16Cl2N+
SMILES:   Clc1cc(ccc1Cl)C[NH2+]CCc1ccccc1
InChI:   InChI=1/C15H15Cl2N/c16-14-7-6-13(10-15(14)17)11-18-9-8-12-4-2-1-3-5-12/h1-7,10,18H,8-9,11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.206 g/mol  logS: -4.39894  SlogP: 3.56587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353141  Sterimol/B1: 2.93208  Sterimol/B2: 3.29648  Sterimol/B3: 3.76846
  Sterimol/B4: 4.70199  Sterimol/L: 17.7105 
 
 Surface and Volume Properties
  Accessible surface: 535.939  Positive charged surface: 270.937  Negative charged surface: 265.003  Volume: 271.875
  Hydrophobic surface: 505.522  Hydrophilic surface: 30.417
 
 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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Parent related molecule:


MMs03623300
PUBCHEM-ZINC06228308