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IBS-ZINC01299940

 MMsINC code: MMs01766495
Type: Neutral
Formula: C13H26N+
SMILES:   [N+](CC1C(CC(=CC1C)C)C)(C)(C)C
InChI:   InChI=1/C13H26N/c1-10-7-11(2)13(12(3)8-10)9-14(4,5)6/h7,11-13H,8-9H2,1-6H3/q+1/t11-,12+,13-/m0/s1

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Potential Energy
Epot(MMFF94)=108.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.358 g/mol  logS: -1.72894  SlogP: 2.931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202435  Sterimol/B1: 1.97615  Sterimol/B2: 3.01959  Sterimol/B3: 5.37332
  Sterimol/B4: 5.43456  Sterimol/L: 12.2158 
 
 Surface and Volume Properties
  Accessible surface: 415.632  Positive charged surface: 346.448  Negative charged surface: 69.1832  Volume: 231.875
  Hydrophobic surface: 326.429  Hydrophilic surface: 89.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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.