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ENAMINE-ZINC00067149

 MMsINC code: MMs01222865
Type: Neutral
Formula: C12H18N2O2
SMILES:   O=C1N(C(CC)(C)C)C(=O)NC2=C1CCC2
InChI:   InChI=1/C12H18N2O2/c1-4-12(2,3)14-10(15)8-6-5-7-9(8)13-11(14)16/h4-7H2,1-3H3,(H,13,16)

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Potential Energy
Epot(MMFF94)=52.6871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.288 g/mol  logS: -1.9133  SlogP: 2.1648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102761  Sterimol/B1: 2.57589  Sterimol/B2: 2.78684  Sterimol/B3: 4.64677
  Sterimol/B4: 5.22966  Sterimol/L: 12.4168 
 
 Surface and Volume Properties
  Accessible surface: 422.879  Positive charged surface: 294.429  Negative charged surface: 128.45  Volume: 219.5
  Hydrophobic surface: 297.451  Hydrophilic surface: 125.428
 
 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: no related molecules available.