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ASINEX-ZINC00285460

 MMsINC code: MMs00108750
Type: Neutral
Formula: C16H21N3O2
SMILES:   OC(C)c1nc2c(n1CC(=O)N1CCCCC1)cccc2
InChI:   InChI=1/C16H21N3O2/c1-12(20)16-17-13-7-3-4-8-14(13)19(16)11-15(21)18-9-5-2-6-10-18/h3-4,7-8,12,20H,2,5-6,9-11H2,1H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=44.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.363 g/mol  logS: -2.44937  SlogP: 2.464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118713  Sterimol/B1: 2.54684  Sterimol/B2: 2.89158  Sterimol/B3: 4.68092
  Sterimol/B4: 9.2091  Sterimol/L: 13.9499 
 
 Surface and Volume Properties
  Accessible surface: 531.919  Positive charged surface: 363.842  Negative charged surface: 168.078  Volume: 286.75
  Hydrophobic surface: 423.007  Hydrophilic surface: 108.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.