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NCID-ZINC05648708

 MMsINC code: MMs02483072
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/b12-10+

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Potential Energy
Epot(MMFF94)=73.5822 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: 0.133557  Sterimol/B1: 2.04288  Sterimol/B2: 3.24596  Sterimol/B3: 3.79956
  Sterimol/B4: 5.80632  Sterimol/L: 11.8089 
 
 Surface and Volume Properties
  Accessible surface: 417.608  Positive charged surface: 326.601  Negative charged surface: 91.0072  Volume: 210.25
  Hydrophobic surface: 346.46  Hydrophilic surface: 71.148
 
 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:


MMs02483071
NCID-ZINC05648708