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PUBCHEM-ZINC00240865

 MMsINC code: MMs02644681
Type: Ionized
Formula: C16H19ClN3+
SMILES:   Clc1cc(ccc1)C[NH+]1CCN(CC1)c1ncccc1
InChI:   InChI=1/C16H18ClN3/c17-15-5-3-4-14(12-15)13-19-8-10-20(11-9-19)16-6-1-2-7-18-16/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)=75.0541 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: 0.0795893  Sterimol/B1: 2.4442  Sterimol/B2: 3.98795  Sterimol/B3: 4.4327
  Sterimol/B4: 5.87786  Sterimol/L: 16.3616 
 
 Surface and Volume Properties
  Accessible surface: 538.984  Positive charged surface: 354.774  Negative charged surface: 184.21  Volume: 289.25
  Hydrophobic surface: 496.286  Hydrophilic surface: 42.698
 
 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:


MMs02644680
PUBCHEM-ZINC00240865