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PUBCHEM-ZINC03606176

 MMsINC code: MMs03020293
Type: Ionized
Formula: C6H15N2O+
SMILES:   O=C(N)C([NH3+])CCCC
InChI:   InChI=1/C6H14N2O/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H2,8,9)/p+1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=9.88178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.199 g/mol  logS: -1.09549  SlogP: -0.7276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833399  Sterimol/B1: 2.81265  Sterimol/B2: 3.051  Sterimol/B3: 3.44778
  Sterimol/B4: 3.81306  Sterimol/L: 11.2849 
 
 Surface and Volume Properties
  Accessible surface: 346.808  Positive charged surface: 275.257  Negative charged surface: 71.5518  Volume: 147.375
  Hydrophobic surface: 163.877  Hydrophilic surface: 182.931
 
 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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MMs03020292
PUBCHEM-ZINC03606176