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NCID-ZINC01641395

 MMsINC code: MMs02283379
Type: Neutral
Formula: C8H18N2O
SMILES:   O=C(NC(CCCCC)C)N
InChI:   InChI=1/C8H18N2O/c1-3-4-5-6-7(2)10-8(9)11/h7H,3-6H2,1-2H3,(H3,9,10,11)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=-27.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.245 g/mol  logS: -2.11217  SlogP: 1.6235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729883  Sterimol/B1: 2.63284  Sterimol/B2: 3.24651  Sterimol/B3: 3.90328
  Sterimol/B4: 4.74495  Sterimol/L: 12.1574 
 
 Surface and Volume Properties
  Accessible surface: 399.057  Positive charged surface: 303.46  Negative charged surface: 95.5963  Volume: 177.125
  Hydrophobic surface: 238.172  Hydrophilic surface: 160.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: no related molecules available.