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PUBCHEM-ZINC05764605

 MMsINC code: MMs03378135
Type: Neutral
Formula: C6H15N2O+
SMILES:   O=C(N)CC[N+](C)(C)C
InChI:   InChI=1/C6H14N2O/c1-8(2,3)5-4-6(7)9/h4-5H2,1-3H3,(H-,7,9)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.199 g/mol  logS: 0.48147  SlogP: -0.432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201884  Sterimol/B1: 2.18904  Sterimol/B2: 2.37491  Sterimol/B3: 4.31621
  Sterimol/B4: 4.77421  Sterimol/L: 10.5999 
 
 Surface and Volume Properties
  Accessible surface: 323.173  Positive charged surface: 283.294  Negative charged surface: 39.8786  Volume: 143
  Hydrophobic surface: 161.671  Hydrophilic surface: 161.502
 
 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.