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PUBCHEM-ZINC02013598

 MMsINC code: MMs02850652
Type: Neutral
Formula: C7H15N2O+
SMILES:   OCC[N+](CCC#N)(C)C
InChI:   InChI=1/C7H15N2O/c1-9(2,6-7-10)5-3-4-8/h10H,3,5-7H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.21 g/mol  logS: 0.5852  SlogP: -0.031216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225288  Sterimol/B1: 1.99162  Sterimol/B2: 3.09707  Sterimol/B3: 3.7013
  Sterimol/B4: 4.67956  Sterimol/L: 11.5948 
 
 Surface and Volume Properties
  Accessible surface: 339.961  Positive charged surface: 282.444  Negative charged surface: 57.5175  Volume: 155.75
  Hydrophobic surface: 179.411  Hydrophilic surface: 160.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.