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NCID-ZINC04747961

 MMsINC code: MMs02400067
Type: Neutral
Formula: C22H46N2+2
SMILES:   [N+]1(CCCCCCC1)(CCCCCC[N+]1(CCCCCCC1)C)C
InChI:   InChI=1/C22H46N2/c1-23(17-11-5-3-6-12-18-23)21-15-9-10-16-22-24(2)19-13-7-4-8-14-20-24/h3-22H2,1-2H3/q+2

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Potential Energy
Epot(MMFF94)=174.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.624 g/mol  logS: -2.87492  SlogP: 5.3682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538988  Sterimol/B1: 2.44943  Sterimol/B2: 2.87114  Sterimol/B3: 5.63948
  Sterimol/B4: 5.73408  Sterimol/L: 19.6907 
 
 Surface and Volume Properties
  Accessible surface: 646.82  Positive charged surface: 566.508  Negative charged surface: 80.3126  Volume: 395.375
  Hydrophobic surface: 599.726  Hydrophilic surface: 47.094
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.