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PUBCHEM-ZINC05591032

 MMsINC code: MMs03315691
Type: Neutral
Formula: C13H26N2O
SMILES:   O=C(N1CCN(CC1)C)C(CCCC)CC
InChI:   InChI=1/C13H26N2O/c1-4-6-7-12(5-2)13(16)15-10-8-14(3)9-11-15/h12H,4-11H2,1-3H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=45.3335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.364 g/mol  logS: -2.17563  SlogP: 1.9768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0975006  Sterimol/B1: 2.36489  Sterimol/B2: 3.35601  Sterimol/B3: 3.44277
  Sterimol/B4: 8.03901  Sterimol/L: 14.0299 
 
 Surface and Volume Properties
  Accessible surface: 496.531  Positive charged surface: 413.699  Negative charged surface: 82.8324  Volume: 256
  Hydrophobic surface: 429.445  Hydrophilic surface: 67.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03315692
PUBCHEM-ZINC05591032