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NCID-ZINC05648915

 MMsINC code: MMs02483203
Type: Neutral
Formula: C14H29N2+
SMILES:   [NH+](=C(/NC(C)(C)C)\C(C)C)/C1CCCCC1
InChI:   InChI=1/C14H28N2/c1-11(2)13(16-14(3,4)5)15-12-9-7-6-8-10-12/h11-12H,6-10H2,1-5H3,(H,15,16)/p+1

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Potential Energy
Epot(MMFF94)=11.2161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.4 g/mol  logS: -2.69716  SlogP: 1.8423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184951  Sterimol/B1: 2.33889  Sterimol/B2: 2.77351  Sterimol/B3: 5.35264
  Sterimol/B4: 6.9935  Sterimol/L: 13.2493 
 
 Surface and Volume Properties
  Accessible surface: 492.594  Positive charged surface: 381.071  Negative charged surface: 111.523  Volume: 270.875
  Hydrophobic surface: 407.643  Hydrophilic surface: 84.951
 
 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: 1
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Ions/Tautomers related molecules


MMs02483204
NCID-ZINC05648915