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CHEMDIV-ZINC01800635

 MMsINC code: MMs00868554
Type: Neutral
Formula: C20H26N4OS
SMILES:   s1c2c(nc(nc2N(CCCC)C)C)c2cc3c(nc12)CC(OC3)(C)C
InChI:   InChI=1/C20H26N4OS/c1-6-7-8-24(5)18-17-16(21-12(2)22-18)14-9-13-11-25-20(3,4)10-15(13)23-19(14)26-17/h9H,6-8,10-11H2,1-5H3

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Potential Energy
Epot(MMFF94)=119.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.521 g/mol  logS: -5.49258  SlogP: 4.90189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282522  Sterimol/B1: 2.33467  Sterimol/B2: 2.94796  Sterimol/B3: 4.22693
  Sterimol/B4: 7.69694  Sterimol/L: 20.4444 
 
 Surface and Volume Properties
  Accessible surface: 652.731  Positive charged surface: 468.478  Negative charged surface: 177.963  Volume: 362.625
  Hydrophobic surface: 513.413  Hydrophilic surface: 139.318
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.