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PUBCHEM-ZINC00207170

 MMsINC code: MMs02639471
Type: Ionized
Formula: C16H19ClN3+
SMILES:   Clc1ccccc1C[NH+]1CCN(CC1)c1ncccc1
InChI:   InChI=1/C16H18ClN3/c17-15-6-2-1-5-14(15)13-19-9-11-20(12-10-19)16-7-3-4-8-18-16/h1-8H,9-13H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.802 g/mol  logS: -2.88994  SlogP: 1.9065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815096  Sterimol/B1: 2.80661  Sterimol/B2: 2.85395  Sterimol/B3: 5.15259
  Sterimol/B4: 5.49716  Sterimol/L: 16.4257 
 
 Surface and Volume Properties
  Accessible surface: 527.733  Positive charged surface: 349.871  Negative charged surface: 177.863  Volume: 287
  Hydrophobic surface: 486.849  Hydrophilic surface: 40.884
 
 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:


MMs02639470
PUBCHEM-ZINC00207170