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PUBCHEM-ZINC03874370

 MMsINC code: MMs03082327
Type: Neutral
Formula: C4H13N2O+
SMILES:   OCC[N+](N)(C)C
InChI:   InChI=1/C4H13N2O/c1-6(2,5)3-4-7/h7H,3-5H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 105.161 g/mol  logS: 0.75857  SlogP: -1.0712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.358714  Sterimol/B1: 2.70699  Sterimol/B2: 3.01459  Sterimol/B3: 3.7903
  Sterimol/B4: 3.96591  Sterimol/L: 8.52889 
 
 Surface and Volume Properties
  Accessible surface: 283.35  Positive charged surface: 267.449  Negative charged surface: 15.9008  Volume: 116.625
  Hydrophobic surface: 156.386  Hydrophilic surface: 126.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.