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NCID-ZINC04747928

 MMsINC code: MMs02400048
Type: Neutral
Formula: C20H42N2+2
SMILES:   [N+]1(CCCCCC1)(CCCCCC[N+]1(CCCCCC1)C)C
InChI:   InChI=1/C20H42N2/c1-21(15-9-3-4-10-16-21)19-13-7-8-14-20-22(2)17-11-5-6-12-18-22/h3-20H2,1-2H3/q+2

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Potential Energy
Epot(MMFF94)=202.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.57 g/mol  logS: -1.84448  SlogP: 4.588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447783  Sterimol/B1: 2.39971  Sterimol/B2: 3.14474  Sterimol/B3: 5.04853
  Sterimol/B4: 5.23736  Sterimol/L: 19.2493 
 
 Surface and Volume Properties
  Accessible surface: 607.398  Positive charged surface: 533.563  Negative charged surface: 73.8343  Volume: 355.875
  Hydrophobic surface: 561.619  Hydrophilic surface: 45.779
 
 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.