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NCID-ZINC01670591

 MMsINC code: MMs02306597
Type: Neutral
Formula: C6H16N2O2
SMILES:   OCC(NNC(CO)C)C
InChI:   InChI=1/C6H16N2O2/c1-5(3-9)7-8-6(2)4-10/h5-10H,3-4H2,1-2H3/t5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.206 g/mol  logS: 0.87746  SlogP: -1.1578  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.211192  Sterimol/B1: 2.38501  Sterimol/B2: 3.24027  Sterimol/B3: 3.39553
  Sterimol/B4: 4.86827  Sterimol/L: 9.72329 
 
 Surface and Volume Properties
  Accessible surface: 352.507  Positive charged surface: 299.246  Negative charged surface: 53.261  Volume: 156.375
  Hydrophobic surface: 225.568  Hydrophilic surface: 126.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.