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NCID-ZINC05648915

 MMsINC code: MMs02483204
Type: Tautomer
Formula: C14H28N2
SMILES:   N(=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)

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Potential Energy
Epot(MMFF94)=39.2025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.392 g/mol  logS: -2.72155  SlogP: 3.7617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204001  Sterimol/B1: 2.26942  Sterimol/B2: 2.86576  Sterimol/B3: 5.01239
  Sterimol/B4: 6.83775  Sterimol/L: 12.9359 
 
 Surface and Volume Properties
  Accessible surface: 481.008  Positive charged surface: 357.069  Negative charged surface: 123.938  Volume: 263.625
  Hydrophobic surface: 388.723  Hydrophilic surface: 92.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02483203
NCID-ZINC05648915