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PUBCHEM-ZINC05114867

 MMsINC code: MMs03203127
Type: Neutral
Formula: C8H14N2O2
SMILES:   O(C(n1ccnc1)COC)CC
InChI:   InChI=1/C8H14N2O2/c1-3-12-8(6-11-2)10-5-4-9-7-10/h4-5,7-8H,3,6H2,1-2H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.212 g/mol  logS: -0.37633  SlogP: 1.1601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211022  Sterimol/B1: 3.03577  Sterimol/B2: 3.31074  Sterimol/B3: 3.78021
  Sterimol/B4: 5.94774  Sterimol/L: 11.4218 
 
 Surface and Volume Properties
  Accessible surface: 398.549  Positive charged surface: 337.012  Negative charged surface: 61.5374  Volume: 176.375
  Hydrophobic surface: 336.169  Hydrophilic surface: 62.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.