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PUBCHEM-ZINC03636404

 MMsINC code: MMs03029993
Type: Ionized
Formula: C8H19N2O+
SMILES:   O=C(N)C[NH+](C(C)C)C(C)C
InChI:   InChI=1/C8H18N2O/c1-6(2)10(7(3)4)5-8(9)11/h6-7H,5H2,1-4H3,(H2,9,11)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.253 g/mol  logS: -1.05144  SlogP: -0.8266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.350548  Sterimol/B1: 2.36685  Sterimol/B2: 3.16472  Sterimol/B3: 4.25907
  Sterimol/B4: 6.67325  Sterimol/L: 10.3172 
 
 Surface and Volume Properties
  Accessible surface: 372.788  Positive charged surface: 273.384  Negative charged surface: 99.404  Volume: 182.125
  Hydrophobic surface: 200.972  Hydrophilic surface: 171.816
 
 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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Parent related molecule:


MMs03029992
PUBCHEM-ZINC03636404