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OAKWOOD-ZINC04240248

 MMsINC code: MMs02548192
Type: Neutral
Formula: C8H18N2O
SMILES:   O1C(CN(CC1C)CCN)C
InChI:   InChI=1/C8H18N2O/c1-7-5-10(4-3-9)6-8(2)11-7/h7-8H,3-6,9H2,1-2H3/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=46.4192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.245 g/mol  logS: -0.12569  SlogP: 0.0543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129157  Sterimol/B1: 2.29301  Sterimol/B2: 2.87213  Sterimol/B3: 3.50481
  Sterimol/B4: 5.86851  Sterimol/L: 11.8119 
 
 Surface and Volume Properties
  Accessible surface: 372.533  Positive charged surface: 309.782  Negative charged surface: 62.7509  Volume: 174.375
  Hydrophobic surface: 252.499  Hydrophilic surface: 120.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02548193
OAKWOOD-ZINC04240248