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PUBCHEM-ZINC03599270

 MMsINC code: MMs03018631
Type: Neutral
Formula: C11H22N2O
SMILES:   O=C(NC(CCC)CCC)NCC=C
InChI:   InChI=1/C11H22N2O/c1-4-7-10(8-5-2)13-11(14)12-9-6-3/h6,10H,3-5,7-9H2,1-2H3,(H2,12,13,14)

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Potential Energy
Epot(MMFF94)=-16.9272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.31 g/mol  logS: -2.18896  SlogP: 2.4404  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0775948  Sterimol/B1: 2.48326  Sterimol/B2: 2.96887  Sterimol/B3: 3.05989
  Sterimol/B4: 9.18486  Sterimol/L: 13.6409 
 
 Surface and Volume Properties
  Accessible surface: 480.538  Positive charged surface: 352.45  Negative charged surface: 128.088  Volume: 228.375
  Hydrophobic surface: 325.713  Hydrophilic surface: 154.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: no related molecules available.