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PUBCHEM-ZINC02522339

 MMsINC code: MMs02893314
Type: Ionized
Formula: C8H19N2O+
SMILES:   O1C(CNCC1C)C[NH2+]CC
InChI:   InChI=1/C8H18N2O/c1-3-9-5-8-6-10-4-7(2)11-8/h7-10H,3-6H2,1-2H3/p+1/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=32.2737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.253 g/mol  logS: -0.04593  SlogP: -1.0534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101227  Sterimol/B1: 2.9774  Sterimol/B2: 3.28314  Sterimol/B3: 3.3499
  Sterimol/B4: 4.70604  Sterimol/L: 12.0849 
 
 Surface and Volume Properties
  Accessible surface: 387.921  Positive charged surface: 336.392  Negative charged surface: 51.5292  Volume: 179.5
  Hydrophobic surface: 280.794  Hydrophilic surface: 107.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02893313
PUBCHEM-ZINC02522339