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PUBCHEM-ZINC06855294

 MMsINC code: MMs03875162
Type: Ionized
Formula: C9H22N2O+2
SMILES:   OCC1CCC[NH+](C1)CCC[NH3+]
InChI:   InChI=1/C9H20N2O/c10-4-2-6-11-5-1-3-9(7-11)8-12/h9,12H,1-8,10H2/p+2/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=25.2245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.288 g/mol  logS: 0.24105  SlogP: -2.0944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685639  Sterimol/B1: 2.47386  Sterimol/B2: 2.84214  Sterimol/B3: 3.21256
  Sterimol/B4: 5.7983  Sterimol/L: 13.6885 
 
 Surface and Volume Properties
  Accessible surface: 414.623  Positive charged surface: 376.264  Negative charged surface: 38.3591  Volume: 197.625
  Hydrophobic surface: 268.979  Hydrophilic surface: 145.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs03875161
PUBCHEM-ZINC06855294