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PUBCHEM-ZINC00239304

 MMsINC code: MMs02644162
Type: Ionized
Formula: C16H18Cl2N3+
SMILES:   Clc1cc(ccc1Cl)C[NH+]1CCN(CC1)c1ncccc1
InChI:   InChI=1/C16H17Cl2N3/c17-14-5-4-13(11-15(14)18)12-20-7-9-21(10-8-20)16-3-1-2-6-19-16/h1-6,11H,7-10,12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.247 g/mol  logS: -3.62423  SlogP: 2.5599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765439  Sterimol/B1: 2.43603  Sterimol/B2: 3.96287  Sterimol/B3: 4.3481
  Sterimol/B4: 5.82286  Sterimol/L: 17.5873 
 
 Surface and Volume Properties
  Accessible surface: 560.528  Positive charged surface: 337.91  Negative charged surface: 222.618  Volume: 304.125
  Hydrophobic surface: 514.918  Hydrophilic surface: 45.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02644161
PUBCHEM-ZINC00239304