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PUBCHEM-ZINC06161212

 MMsINC code: MMs03572493
Type: Neutral
Formula: C16H20ClN3
SMILES:   Clc1ccc(cc1)-c1[nH]ncc1CN1CCCCCC1
InChI:   InChI=1/C16H20ClN3/c17-15-7-5-13(6-8-15)16-14(11-18-19-16)12-20-9-3-1-2-4-10-20/h5-8,11H,1-4,9-10,12H2,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.81 g/mol  logS: -3.77776  SlogP: 4.3725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280154  Sterimol/B1: 2.44089  Sterimol/B2: 5.14141  Sterimol/B3: 5.56095
  Sterimol/B4: 6.15885  Sterimol/L: 11.3724 
 
 Surface and Volume Properties
  Accessible surface: 500.153  Positive charged surface: 322.521  Negative charged surface: 177.631  Volume: 285.25
  Hydrophobic surface: 434.95  Hydrophilic surface: 65.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03572494
PUBCHEM-ZINC06161212