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ASINEX-ZINC00200668

 MMsINC code: MMs00091183
Type: Ionized
Formula: C17H21ClN3+
SMILES:   Clc1ccc(cc1)C[NH+]1CCN(CC1)Cc1ncccc1
InChI:   InChI=1/C17H20ClN3/c18-16-6-4-15(5-7-16)13-20-9-11-21(12-10-20)14-17-3-1-2-8-19-17/h1-8H,9-14H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.829 g/mol  logS: -2.67564  SlogP: 2.1685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922481  Sterimol/B1: 2.51197  Sterimol/B2: 3.94587  Sterimol/B3: 4.7435
  Sterimol/B4: 5.62095  Sterimol/L: 16.62 
 
 Surface and Volume Properties
  Accessible surface: 566.843  Positive charged surface: 376.755  Negative charged surface: 190.088  Volume: 306
  Hydrophobic surface: 531.313  Hydrophilic surface: 35.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00091181
ASINEX-ZINC00200668