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PUBCHEM-ZINC06481788

MMsINC code: MMs03758154

Type: Neutral
Formula: C6H14N2O2
SMILES:   OC(=O)C(N)CCCNC
InChI:   InChI=1/C6H14N2O2/c1-8-4-2-3-5(7)6(9)10/h5,8H,2-4,7H2,1H3,(H,9,10)/t5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=15.0929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.19 g/mol  logS: 0.55178  SlogP: -0.6021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065278  Sterimol/B1: 2.75202  Sterimol/B2: 3.05136  Sterimol/B3: 3.14458
  Sterimol/B4: 3.95026  Sterimol/L: 12.1861 
 
 Surface and Volume Properties
  Accessible surface: 363.725  Positive charged surface: 294.478  Negative charged surface: 69.2465  Volume: 150.25
  Hydrophobic surface: 193.364  Hydrophilic surface: 170.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03758155
PUBCHEM-ZINC06481788