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PUBCHEM-ZINC03130416

 MMsINC code: MMs02998451
Type: Neutral
Formula: C10H22N2O
SMILES:   O=C(NCCCCCCCCN)C
InChI:   InChI=1/C10H22N2O/c1-10(13)12-9-7-5-3-2-4-6-8-11/h2-9,11H2,1H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=-3.7727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.299 g/mol  logS: -1.29935  SlogP: 1.4218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216742  Sterimol/B1: 2.24889  Sterimol/B2: 2.40704  Sterimol/B3: 2.53827
  Sterimol/B4: 3.78718  Sterimol/L: 18.1071 
 
 Surface and Volume Properties
  Accessible surface: 474.42  Positive charged surface: 382.277  Negative charged surface: 92.1435  Volume: 214.25
  Hydrophobic surface: 350.843  Hydrophilic surface: 123.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02998452
PUBCHEM-ZINC03130416