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NCID-ZINC01604117

 MMsINC code: MMs02256635
Type: Tautomer
Formula: C11H24N2
SMILES:   N(CC)(CC)C\C=C\N(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/b10-9+

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Potential Energy
Epot(MMFF94)=31.005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.327 g/mol  logS: -0.96773  SlogP: 2.1837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124082  Sterimol/B1: 3.21062  Sterimol/B2: 3.99393  Sterimol/B3: 4.41554
  Sterimol/B4: 4.45526  Sterimol/L: 13.6485 
 
 Surface and Volume Properties
  Accessible surface: 451.602  Positive charged surface: 350.944  Negative charged surface: 100.658  Volume: 227
  Hydrophobic surface: 335.688  Hydrophilic surface: 115.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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