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CHEMBRIDGE-ZINC04988786

 MMsINC code: MMs00820867
Type: Ionized
Formula: C16H18Cl2N3+
SMILES:   Clc1cccc(Cl)c1C[NH+]1CCN(CC1)c1ncccc1
InChI:   InChI=1/C16H17Cl2N3/c17-14-4-3-5-15(18)13(14)12-20-8-10-21(11-9-20)16-6-1-2-7-19-16/h1-7H,8-12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6005 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: 0.0830525  Sterimol/B1: 2.43008  Sterimol/B2: 3.59339  Sterimol/B3: 5.07775
  Sterimol/B4: 5.84316  Sterimol/L: 16.4691 
 
 Surface and Volume Properties
  Accessible surface: 543.272  Positive charged surface: 326.411  Negative charged surface: 216.86  Volume: 302.125
  Hydrophobic surface: 504.369  Hydrophilic surface: 38.903
 
 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:


MMs00820865
CHEMBRIDGE-ZINC04988786