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CHEMDIV-ZINC00426247

 MMsINC code: MMs00851458
Type: Neutral
Formula: C12H18N2O2
SMILES:   o1nc(cc1C)C(=O)N1C(CCCC1C)C
InChI:   InChI=1/C12H18N2O2/c1-8-5-4-6-9(2)14(8)12(15)11-7-10(3)16-13-11/h7-9H,4-6H2,1-3H3/t8-,9+

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Potential Energy
Epot(MMFF94)=160.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.288 g/mol  logS: -1.94625  SlogP: 2.38612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851576  Sterimol/B1: 2.62193  Sterimol/B2: 3.79208  Sterimol/B3: 4.43264
  Sterimol/B4: 4.6072  Sterimol/L: 12.8617 
 
 Surface and Volume Properties
  Accessible surface: 429.74  Positive charged surface: 284.571  Negative charged surface: 145.17  Volume: 218.875
  Hydrophobic surface: 362.344  Hydrophilic surface: 67.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.