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ALFAAESAR-ZINC02556977

MMsINC code: MMs00023630

Type: Neutral
Formula: C7H16N2O2
SMILES:   O(C(C)(C)C)C(=O)NCCN
InChI:   InChI=1/C7H16N2O2/c1-7(2,3)11-6(10)9-5-4-8/h4-5,8H2,1-3H3,(H,9,10)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=13.0788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.217 g/mol  logS: -0.51292  SlogP: 0.4698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09183  Sterimol/B1: 2.22477  Sterimol/B2: 2.46982  Sterimol/B3: 4.37648
  Sterimol/B4: 4.71049  Sterimol/L: 12.9646 
 
 Surface and Volume Properties
  Accessible surface: 387.235  Positive charged surface: 295.981  Negative charged surface: 91.254  Volume: 168
  Hydrophobic surface: 216.04  Hydrophilic surface: 171.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00023631
ALFAAESAR-ZINC02556977