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NCID-ZINC01677241

 MMsINC code: MMs02312298
Type: Neutral
Formula: C15H30N2+2
SMILES:   [N+](CCC[N+]1(CC2C(CC=CC2)C1)C)(C)(C)C
InChI:   InChI=1/C15H30N2/c1-16(2,3)10-7-11-17(4)12-14-8-5-6-9-15(14)13-17/h5-6,14-15H,7-13H2,1-4H3/q+2/t14-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=88.9062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.419 g/mol  logS: -0.04733  SlogP: 2.1253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947509  Sterimol/B1: 2.13255  Sterimol/B2: 2.5141  Sterimol/B3: 4.77143
  Sterimol/B4: 5.61157  Sterimol/L: 15.2807 
 
 Surface and Volume Properties
  Accessible surface: 497.543  Positive charged surface: 451.469  Negative charged surface: 46.0736  Volume: 277.75
  Hydrophobic surface: 384.487  Hydrophilic surface: 113.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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: no related molecules available.