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PUBCHEM-ZINC05688968

 MMsINC code: MMs03349325
Type: Ionized
Formula: C9H22N2O3+2
SMILES:   O(CC[NH+](C)C)C(OCC[NH+](C)C)=O
InChI:   InChI=1/C9H20N2O3/c1-10(2)5-7-13-9(12)14-8-6-11(3)4/h5-8H2,1-4H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.8925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.286 g/mol  logS: 0.17747  SlogP: -2.5714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854667  Sterimol/B1: 2.30686  Sterimol/B2: 4.07283  Sterimol/B3: 4.07513
  Sterimol/B4: 4.71013  Sterimol/L: 13.8359 
 
 Surface and Volume Properties
  Accessible surface: 480.013  Positive charged surface: 447.66  Negative charged surface: 32.3532  Volume: 223.75
  Hydrophobic surface: 317.662  Hydrophilic surface: 162.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03349324
PUBCHEM-ZINC05688968