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CHEMDIV-ZINC03909228

 MMsINC code: MMs00920480
Type: Neutral
Formula: C12H18N2O2
SMILES:   o1nc(c2CCCCc12)C(=O)NCC(C)C
InChI:   InChI=1/C12H18N2O2/c1-8(2)7-13-12(15)11-9-5-3-4-6-10(9)16-14-11/h8H,3-7H2,1-2H3,(H,13,15)

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Potential Energy
Epot(MMFF94)=36.2562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.288 g/mol  logS: -2.14984  SlogP: 1.93914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393503  Sterimol/B1: 2.41276  Sterimol/B2: 2.81296  Sterimol/B3: 3.69996
  Sterimol/B4: 4.69305  Sterimol/L: 15.1497 
 
 Surface and Volume Properties
  Accessible surface: 460.407  Positive charged surface: 325.444  Negative charged surface: 134.962  Volume: 225.25
  Hydrophobic surface: 347.577  Hydrophilic surface: 112.83
 
 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.