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PUBCHEM-ZINC05430878

 MMsINC code: MMs03267825
Type: Neutral
Formula: C7H17N2O+
SMILES:   O(C(=N)C)CC[N+](C)(C)C
InChI:   InChI=1/C7H17N2O/c1-7(8)10-6-5-9(2,3)4/h8H,5-6H2,1-4H3/q+1/b8-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.226 g/mol  logS: 0.02566  SlogP: 0.70637  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.159975  Sterimol/B1: 2.63924  Sterimol/B2: 3.36745  Sterimol/B3: 3.60268
  Sterimol/B4: 4.36495  Sterimol/L: 10.9877 
 
 Surface and Volume Properties
  Accessible surface: 356.913  Positive charged surface: 312.481  Negative charged surface: 44.4314  Volume: 164.625
  Hydrophobic surface: 250.703  Hydrophilic surface: 106.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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.