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PUBCHEM-ZINC05453162

 MMsINC code: MMs03273498
Type: Neutral
Formula: C12H20N2O2
SMILES:   o1cccc1C(=O)NCCCN(CC)CC
InChI:   InChI=1/C12H20N2O2/c1-3-14(4-2)9-6-8-13-12(15)11-7-5-10-16-11/h5,7,10H,3-4,6,8-9H2,1-2H3,(H,13,15)

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Potential Energy
Epot(MMFF94)=19.5286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.304 g/mol  logS: -2.03666  SlogP: 1.7413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451568  Sterimol/B1: 2.12961  Sterimol/B2: 2.4626  Sterimol/B3: 4.28587
  Sterimol/B4: 6.43542  Sterimol/L: 15.6565 
 
 Surface and Volume Properties
  Accessible surface: 497.095  Positive charged surface: 340.242  Negative charged surface: 156.854  Volume: 237.375
  Hydrophobic surface: 393.349  Hydrophilic surface: 103.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03273499
PUBCHEM-ZINC05453162