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PUBCHEM-ZINC02163744

 MMsINC code: MMs02878203
Type: Neutral
Formula: C5H14N2O
SMILES:   OCCNCCNC
InChI:   InChI=1/C5H14N2O/c1-6-2-3-7-4-5-8/h6-8H,2-5H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.1497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.18 g/mol  logS: 1.07812  SlogP: -1.2123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626661  Sterimol/B1: 2.54444  Sterimol/B2: 2.60435  Sterimol/B3: 2.7573
  Sterimol/B4: 3.25235  Sterimol/L: 12.0594 
 
 Surface and Volume Properties
  Accessible surface: 343.03  Positive charged surface: 314.059  Negative charged surface: 28.9709  Volume: 134.25
  Hydrophobic surface: 247.985  Hydrophilic surface: 95.045
 
 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


MMs02878204
PUBCHEM-ZINC02163744