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PUBCHEM-ZINC05710659

 MMsINC code: MMs03355200
Type: Ionized
Formula: C8H17N2O+
SMILES:   O=C(N1CC[NH+](CC1)C)CC
InChI:   InChI=1/C8H16N2O/c1-3-8(11)10-6-4-9(2)5-7-10/h3-7H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.237 g/mol  logS: 0.11141  SlogP: -1.2467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976212  Sterimol/B1: 2.68977  Sterimol/B2: 3.55037  Sterimol/B3: 3.77899
  Sterimol/B4: 4.02735  Sterimol/L: 12.1061 
 
 Surface and Volume Properties
  Accessible surface: 374.137  Positive charged surface: 325.594  Negative charged surface: 48.5432  Volume: 173.125
  Hydrophobic surface: 273.075  Hydrophilic surface: 101.062
 
 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:


MMs03355199
PUBCHEM-ZINC05710659