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PUBCHEM-ZINC05759293

 MMsINC code: MMs03373268
Type: Ionized
Formula: C8H19N2O+
SMILES:   O=C(NC)C([NH2+]CC(C)C)C
InChI:   InChI=1/C8H18N2O/c1-6(2)5-10-7(3)8(11)9-4/h6-7,10H,5H2,1-4H3,(H,9,11)/p+1/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.9704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.253 g/mol  logS: -0.56362  SlogP: -0.6597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109474  Sterimol/B1: 2.4641  Sterimol/B2: 2.9234  Sterimol/B3: 4.45294
  Sterimol/B4: 4.54023  Sterimol/L: 13.2232 
 
 Surface and Volume Properties
  Accessible surface: 405.017  Positive charged surface: 324.336  Negative charged surface: 80.6804  Volume: 184.625
  Hydrophobic surface: 287.76  Hydrophilic surface: 117.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03373267
PUBCHEM-ZINC05759293