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AURORAFEINCHEMIE-ZINC06666996

 MMsINC code: MMs00479429
Type: Neutral
Formula: C8H16N2O
SMILES:   O=C(NC)C1N(CCC1)CC
InChI:   InChI=1/C8H16N2O/c1-3-10-6-4-5-7(10)8(11)9-2/h7H,3-6H2,1-2H3,(H,9,11)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=43.7289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.229 g/mol  logS: -0.54059  SlogP: 0.2167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131689  Sterimol/B1: 2.40884  Sterimol/B2: 2.88469  Sterimol/B3: 3.19777
  Sterimol/B4: 7.00664  Sterimol/L: 10.6256 
 
 Surface and Volume Properties
  Accessible surface: 365.046  Positive charged surface: 305.41  Negative charged surface: 59.6362  Volume: 167.625
  Hydrophobic surface: 301.921  Hydrophilic surface: 63.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs00479430
AURORAFEINCHEMIE-ZINC06666996