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IBS-ZINC04426199

 MMsINC code: MMs01886022
Type: Neutral
Formula: C21H44N2+2
SMILES:   [N+]1(CCCCCC1)(CCCCCCC[N+]1(CCCCCC1)C)C
InChI:   InChI=1/C21H44N2/c1-22(18-12-6-7-13-19-22)16-10-4-3-5-11-17-23(2)20-14-8-9-15-21-23/h3-21H2,1-2H3/q+2

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Potential Energy
Epot(MMFF94)=199.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.597 g/mol  logS: -2.3597  SlogP: 4.9781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412729  Sterimol/B1: 2.49172  Sterimol/B2: 2.70575  Sterimol/B3: 4.85252
  Sterimol/B4: 5.50305  Sterimol/L: 20.0762 
 
 Surface and Volume Properties
  Accessible surface: 637.427  Positive charged surface: 562.099  Negative charged surface: 75.3282  Volume: 374.625
  Hydrophobic surface: 592.072  Hydrophilic surface: 45.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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: 0
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Ions/Tautomers related molecules: no related molecules available.