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PUBCHEM-ZINC06270254

 MMsINC code: MMs03650847
Type: Ionized
Formula: C16H19ClN3+
SMILES:   Clc1cc(ccc1)C([NH+]1CCNCC1)c1ncccc1
InChI:   InChI=1/C16H18ClN3/c17-14-5-3-4-13(12-14)16(15-6-1-2-7-19-15)20-10-8-18-9-11-20/h1-7,12,16,18H,8-11H2/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.802 g/mol  logS: -2.54469  SlogP: 1.408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255522  Sterimol/B1: 3.03484  Sterimol/B2: 3.09379  Sterimol/B3: 5.62082
  Sterimol/B4: 8.65397  Sterimol/L: 11.4282 
 
 Surface and Volume Properties
  Accessible surface: 519.108  Positive charged surface: 341.13  Negative charged surface: 177.977  Volume: 287.5
  Hydrophobic surface: 477.565  Hydrophilic surface: 41.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03650846
PUBCHEM-ZINC06270254