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ASINEX-ZINC00779509

 MMsINC code: MMs00159356
Type: Neutral
Formula: C20H24N4OS
SMILES:   s1c2c(nc(nc2N2CCCCC2)C)c2cc3c(nc12)CC(OC3)(C)C
InChI:   InChI=1/C20H24N4OS/c1-12-21-16-14-9-13-11-25-20(2,3)10-15(13)23-19(14)26-17(16)18(22-12)24-7-5-4-6-8-24/h9H,4-8,10-11H2,1-3H3

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Potential Energy
Epot(MMFF94)=115.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.505 g/mol  logS: -5.20253  SlogP: 4.65589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319773  Sterimol/B1: 2.01509  Sterimol/B2: 2.89305  Sterimol/B3: 3.73508
  Sterimol/B4: 8.99584  Sterimol/L: 17.9841 
 
 Surface and Volume Properties
  Accessible surface: 621.239  Positive charged surface: 445.749  Negative charged surface: 170.34  Volume: 351.5
  Hydrophobic surface: 498.304  Hydrophilic surface: 122.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.