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PUBCHEM-ZINC00238302

 MMsINC code: MMs02643867
Type: Ionized
Formula: C17H19Cl2N2+
SMILES:   Clc1cc(ccc1Cl)C[NH+]1CCN(CC1)c1ccccc1
InChI:   InChI=1/C17H18Cl2N2/c18-16-7-6-14(12-17(16)19)13-20-8-10-21(11-9-20)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.259 g/mol  logS: -4.57111  SlogP: 3.1649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679711  Sterimol/B1: 3.4472  Sterimol/B2: 3.76991  Sterimol/B3: 4.1255
  Sterimol/B4: 4.88012  Sterimol/L: 17.5594 
 
 Surface and Volume Properties
  Accessible surface: 559.261  Positive charged surface: 313.058  Negative charged surface: 246.203  Volume: 308.625
  Hydrophobic surface: 529.663  Hydrophilic surface: 29.598
 
 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:


MMs02643866
PUBCHEM-ZINC00238302