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NCID-ZINC01604117

 MMsINC code: MMs02256636
Type: Tautomer
Formula: C11H26N2+2
SMILES:   [NH+](CC)(CC)C\C=C/[NH+](CC)CC
InChI:   InChI=1/C11H24N2/c1-5-12(6-2)10-9-11-13(7-3)8-4/h9-10H,5-8,11H2,1-4H3/p+2/b10-9-

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Potential Energy
Epot(MMFF94)=31.3013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.343 g/mol  logS: -0.91895  SlogP: -0.6505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150484  Sterimol/B1: 2.34452  Sterimol/B2: 2.48506  Sterimol/B3: 4.32221
  Sterimol/B4: 6.70125  Sterimol/L: 11.8946 
 
 Surface and Volume Properties
  Accessible surface: 443.393  Positive charged surface: 363.33  Negative charged surface: 80.0624  Volume: 235.75
  Hydrophobic surface: 330.505  Hydrophilic surface: 112.888
 
 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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Parent related molecule:


MMs02256634
NCID-ZINC01604117