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ASINEX-ZINC00084161

 MMsINC code: MMs00071876
Type: Neutral
Formula: C17H16N2O3
SMILES:   OC1(c2c(N(C)C1=O)cccc2)CC(=O)c1cc(N)ccc1
InChI:   InChI=1/C17H16N2O3/c1-19-14-8-3-2-7-13(14)17(22,16(19)21)10-15(20)11-5-4-6-12(18)9-11/h2-9,22H,10,18H2,1H3/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=83.7535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.326 g/mol  logS: -3.10289  SlogP: 2.0173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735563  Sterimol/B1: 2.09849  Sterimol/B2: 2.27546  Sterimol/B3: 5.07734
  Sterimol/B4: 7.47391  Sterimol/L: 15.6414 
 
 Surface and Volume Properties
  Accessible surface: 521.373  Positive charged surface: 328.773  Negative charged surface: 192.6  Volume: 279.5
  Hydrophobic surface: 384.17  Hydrophilic surface: 137.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.