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PUBCHEM-ZINC00012345

 MMsINC code: MMs02626498
Type: Neutral
Formula: C5H14N2O
SMILES:   OC(CCN)CCN
InChI:   InChI=1/C5H14N2O/c6-3-1-5(8)2-4-7/h5,8H,1-4,6-7H2

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Potential Energy
Epot(MMFF94)=-0.598656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.18 g/mol  logS: 0.82574  SlogP: -0.9551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817334  Sterimol/B1: 2.54124  Sterimol/B2: 2.56947  Sterimol/B3: 3.19374
  Sterimol/B4: 3.84613  Sterimol/L: 11.6769 
 
 Surface and Volume Properties
  Accessible surface: 325.708  Positive charged surface: 274.382  Negative charged surface: 51.3256  Volume: 128.625
  Hydrophobic surface: 156.245  Hydrophilic surface: 169.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs02626499
PUBCHEM-ZINC00012345