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NCID-ZINC05521601

 MMsINC code: MMs02470538
Type: Neutral
Formula: C9H18N+
SMILES:   [N+]1(CC(C=C(C1)C)C)(C)C
InChI:   InChI=1/C9H18N/c1-8-5-9(2)7-10(3,4)6-8/h5,8H,6-7H2,1-4H3/q+1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=41.1738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.25 g/mol  logS: -0.11335  SlogP: 1.6588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.305849  Sterimol/B1: 2.45037  Sterimol/B2: 2.88716  Sterimol/B3: 3.68517
  Sterimol/B4: 7.10419  Sterimol/L: 8.7652 
 
 Surface and Volume Properties
  Accessible surface: 348.779  Positive charged surface: 297.907  Negative charged surface: 50.8727  Volume: 168.375
  Hydrophobic surface: 281.072  Hydrophilic surface: 67.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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.