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PUBCHEM-ZINC02003197

 MMsINC code: MMs02844793
Type: Neutral
Formula: C7H17N2O+
SMILES:   O=C(N)CCC[N+](C)(C)C
InChI:   InChI=1/C7H16N2O/c1-9(2,3)6-4-5-7(8)10/h4-6H2,1-3H3,(H-,8,10)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.226 g/mol  logS: 0.2797  SlogP: -0.0419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137606  Sterimol/B1: 2.37508  Sterimol/B2: 2.52506  Sterimol/B3: 3.90261
  Sterimol/B4: 4.77405  Sterimol/L: 11.7751 
 
 Surface and Volume Properties
  Accessible surface: 360.466  Positive charged surface: 314.44  Negative charged surface: 46.0255  Volume: 163.125
  Hydrophobic surface: 192.353  Hydrophilic surface: 168.113
 
 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.