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PUBCHEM-ZINC05980131

 MMsINC code: MMs03475458
Type: Neutral
Formula: C10H22N2O2
SMILES:   O(CCCNCC(=O)NC(C)C)CC
InChI:   InChI=1/C10H22N2O2/c1-4-14-7-5-6-11-8-10(13)12-9(2)3/h9,11H,4-8H2,1-3H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.5545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.298 g/mol  logS: -0.85609  SlogP: 0.5272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282621  Sterimol/B1: 2.56804  Sterimol/B2: 2.83154  Sterimol/B3: 3.43819
  Sterimol/B4: 3.79102  Sterimol/L: 18.0791 
 
 Surface and Volume Properties
  Accessible surface: 502.182  Positive charged surface: 400.533  Negative charged surface: 101.649  Volume: 225
  Hydrophobic surface: 367.925  Hydrophilic surface: 134.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.