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CHEMBRIDGE-ZINC02939554

 MMsINC code: MMs00742715
Type: Neutral
Formula: C11H17N2O+
SMILES:   O=C(C(C)(C)C)C[n+]1ccn(c1)C=C
InChI:   InChI=1/C11H17N2O/c1-5-12-6-7-13(9-12)8-10(14)11(2,3)4/h5-7,9H,1,8H2,2-4H3/q+1

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Potential Energy
Epot(MMFF94)=53.5922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.27 g/mol  logS: -0.95973  SlogP: 1.7577  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0932199  Sterimol/B1: 2.14718  Sterimol/B2: 3.31224  Sterimol/B3: 4.32805
  Sterimol/B4: 4.78624  Sterimol/L: 13.6162 
 
 Surface and Volume Properties
  Accessible surface: 431.014  Positive charged surface: 322.076  Negative charged surface: 108.938  Volume: 210.25
  Hydrophobic surface: 246.442  Hydrophilic surface: 184.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.