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PUBCHEM-ZINC00292066

 MMsINC code: MMs02650911
Type: Ionized
Formula: C19H23Cl2N2+
SMILES:   Clc1cc(ccc1Cl)C[NH+]1CCN(CC1)c1cccc(C)c1C
InChI:   InChI=1/C19H22Cl2N2/c1-14-4-3-5-19(15(14)2)23-10-8-22(9-11-23)13-16-6-7-17(20)18(21)12-16/h3-7,12H,8-11,13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.313 g/mol  logS: -5.2055  SlogP: 3.78174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845304  Sterimol/B1: 2.73837  Sterimol/B2: 3.52961  Sterimol/B3: 4.43438
  Sterimol/B4: 5.93371  Sterimol/L: 18.1665 
 
 Surface and Volume Properties
  Accessible surface: 603.173  Positive charged surface: 348.055  Negative charged surface: 255.118  Volume: 343.125
  Hydrophobic surface: 573.936  Hydrophilic surface: 29.237
 
 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:


MMs02650910
PUBCHEM-ZINC00292066