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PUBCHEM-ZINC05759293

 MMsINC code: MMs03373267
Type: Neutral
Formula: C8H18N2O
SMILES:   O=C(NC)C(NCC(C)C)C
InChI:   InChI=1/C8H18N2O/c1-6(2)5-10-7(3)8(11)9-4/h6-7,10H,5H2,1-4H3,(H,9,11)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=20.5845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.245 g/mol  logS: -0.58801  SlogP: 0.3665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104885  Sterimol/B1: 2.48381  Sterimol/B2: 2.94899  Sterimol/B3: 4.1965
  Sterimol/B4: 4.42348  Sterimol/L: 13.1968 
 
 Surface and Volume Properties
  Accessible surface: 397.205  Positive charged surface: 311.853  Negative charged surface: 85.352  Volume: 180.375
  Hydrophobic surface: 279.641  Hydrophilic surface: 117.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03373268
PUBCHEM-ZINC05759293