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ASINEX-ZINC05001548

 MMsINC code: MMs00430790
Type: Neutral
Formula: C22H30N4OS
SMILES:   S(C)c1nnc(n1C)C1CCCN(C1)C(=O)C(C1CCCC1)c1ccccc1
InChI:   InChI=1/C22H30N4OS/c1-25-20(23-24-22(25)28-2)18-13-8-14-26(15-18)21(27)19(17-11-6-7-12-17)16-9-4-3-5-10-16/h3-5,9-10,17-19H,6-8,11-15H2,1-2H3/t18-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=70.5932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.575 g/mol  logS: -5.85088  SlogP: 4.5762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116158  Sterimol/B1: 2.75189  Sterimol/B2: 5.11556  Sterimol/B3: 6.30164
  Sterimol/B4: 6.65758  Sterimol/L: 18.8234 
 
 Surface and Volume Properties
  Accessible surface: 674.558  Positive charged surface: 468.995  Negative charged surface: 205.563  Volume: 400.125
  Hydrophobic surface: 582.617  Hydrophilic surface: 91.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.