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NCID-ZINC04747959

 MMsINC code: MMs02400065
Type: Neutral
Formula: C21H44N2+2
SMILES:   [N+]1(CCCCCCC1)(CCCCC[N+]1(CCCCCCC1)C)C
InChI:   InChI=1/C21H44N2/c1-22(16-10-5-3-6-11-17-22)20-14-9-15-21-23(2)18-12-7-4-8-13-19-23/h3-21H2,1-2H3/q+2

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Potential Energy
Epot(MMFF94)=176.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.597 g/mol  logS: -2.67315  SlogP: 4.9781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720016  Sterimol/B1: 2.09731  Sterimol/B2: 4.32444  Sterimol/B3: 4.40654
  Sterimol/B4: 6.14988  Sterimol/L: 17.7309 
 
 Surface and Volume Properties
  Accessible surface: 620.944  Positive charged surface: 540.237  Negative charged surface: 80.7063  Volume: 375.625
  Hydrophobic surface: 572.59  Hydrophilic surface: 48.354
 
 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.