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PUBCHEM-ZINC06897140

 MMsINC code: MMs03894739
Type: Ionized
Formula: C16H19ClN3+
SMILES:   Clc1ccc(cc1)C([NH+]1CCNCC1)c1ncccc1
InChI:   InChI=1/C16H18ClN3/c17-14-6-4-13(5-7-14)16(15-3-1-2-8-19-15)20-11-9-18-10-12-20/h1-8,16,18H,9-12H2/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0441 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: 0.239103  Sterimol/B1: 3.00537  Sterimol/B2: 3.07363  Sterimol/B3: 4.50621
  Sterimol/B4: 9.34451  Sterimol/L: 12.6697 
 
 Surface and Volume Properties
  Accessible surface: 520.428  Positive charged surface: 344.134  Negative charged surface: 176.293  Volume: 286.125
  Hydrophobic surface: 477.996  Hydrophilic surface: 42.432
 
 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:


MMs03894738
PUBCHEM-ZINC06897140