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ASINEX-ZINC00779511

 MMsINC code: MMs00159359
Type: Neutral
Formula: C19H24N4OS
SMILES:   s1c2c(nc(nc2NCC(C)C)C)c2cc3c(nc12)CC(OC3)(C)C
InChI:   InChI=1/C19H24N4OS/c1-10(2)8-20-17-16-15(21-11(3)22-17)13-6-12-9-24-19(4,5)7-14(12)23-18(13)25-16/h6,10H,7-9H2,1-5H3,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=63.2414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.494 g/mol  logS: -5.04818  SlogP: 4.73349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277369  Sterimol/B1: 2.0497  Sterimol/B2: 3.06867  Sterimol/B3: 3.68999
  Sterimol/B4: 8.71744  Sterimol/L: 18.9918 
 
 Surface and Volume Properties
  Accessible surface: 636.57  Positive charged surface: 435.04  Negative charged surface: 196.382  Volume: 344.75
  Hydrophobic surface: 469.679  Hydrophilic surface: 166.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.