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PUBCHEM-ZINC05615273

 MMsINC code: MMs03325269
Type: Neutral
Formula: C8H18N2O
SMILES:   O=C(NN)C(CCCC)CC
InChI:   InChI=1/C8H18N2O/c1-3-5-6-7(4-2)8(11)10-9/h7H,3-6,9H2,1-2H3,(H,10,11)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.245 g/mol  logS: -2.32081  SlogP: 1.1927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105167  Sterimol/B1: 2.69107  Sterimol/B2: 2.95587  Sterimol/B3: 3.32126
  Sterimol/B4: 4.75116  Sterimol/L: 13.0418 
 
 Surface and Volume Properties
  Accessible surface: 385.722  Positive charged surface: 282.616  Negative charged surface: 103.106  Volume: 175.75
  Hydrophobic surface: 225.207  Hydrophilic surface: 160.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.