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PUBCHEM-ZINC05248066

 MMsINC code: MMs03227707
Type: Ionized
Formula: C8H17N2O+
SMILES:   O=C1N(CCC1)CC[NH+](C)C
InChI:   InChI=1/C8H16N2O/c1-9(2)6-7-10-5-3-4-8(10)11/h3-7H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.2466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.237 g/mol  logS: 0.23685  SlogP: -1.2467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107998  Sterimol/B1: 2.21229  Sterimol/B2: 2.96115  Sterimol/B3: 3.48436
  Sterimol/B4: 4.86699  Sterimol/L: 11.5526 
 
 Surface and Volume Properties
  Accessible surface: 379.565  Positive charged surface: 328.856  Negative charged surface: 50.7095  Volume: 175
  Hydrophobic surface: 283.818  Hydrophilic surface: 95.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03227706
PUBCHEM-ZINC05248066