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AURORAFEINCHEMIE-ZINC02102902

 MMsINC code: MMs00449971
Type: Neutral
Formula: C13H26N+
SMILES:   [N+](CC1C(C)(C)C1C=C(C)C)(C)(C)C
InChI:   InChI=1/C13H26N/c1-10(2)8-11-12(13(11,3)4)9-14(5,6)7/h8,11-12H,9H2,1-7H3/q+1/t11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=63.3673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.358 g/mol  logS: -2.35584  SlogP: 2.931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239244  Sterimol/B1: 2.44482  Sterimol/B2: 2.44748  Sterimol/B3: 4.80721
  Sterimol/B4: 7.05186  Sterimol/L: 11.7513 
 
 Surface and Volume Properties
  Accessible surface: 449.311  Positive charged surface: 358.033  Negative charged surface: 91.2787  Volume: 243.375
  Hydrophobic surface: 398.686  Hydrophilic surface: 50.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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.