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NCID-ZINC01572228

 MMsINC code: MMs02232053
Type: Tautomer
Formula: C11H22N2
SMILES:   N(=C(\N1CCCCC1)/C)/C(C)(C)C
InChI:   InChI=1/C11H22N2/c1-10(12-11(2,3)4)13-8-6-5-7-9-13/h5-9H2,1-4H3

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Potential Energy
Epot(MMFF94)=610830 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.311 g/mol  logS: -1.49503  SlogP: 2.6892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178766  Sterimol/B1: 2.15201  Sterimol/B2: 3.39584  Sterimol/B3: 3.41537
  Sterimol/B4: 6.89395  Sterimol/L: 11.1492 
 
 Surface and Volume Properties
  Accessible surface: 392.559  Positive charged surface: 300.647  Negative charged surface: 91.9127  Volume: 208.125
  Hydrophobic surface: 326.552  Hydrophilic surface: 66.007
 
 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:


MMs02232052
NCID-ZINC01572228