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ASINEX-ZINC04168552

 MMsINC code: MMs00313823
Type: Neutral
Formula: C23H23N3S
SMILES:   s1cccc1C1=NNC(=Nc2c1cc(cc2)C)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C23H23N3S/c1-15-7-12-19-18(14-15)21(20-6-5-13-27-20)25-26-22(24-19)16-8-10-17(11-9-16)23(2,3)4/h5-14H,1-4H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=153.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.524 g/mol  logS: -8.17815  SlogP: 5.78792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492472  Sterimol/B1: 3.09925  Sterimol/B2: 3.46987  Sterimol/B3: 3.93983
  Sterimol/B4: 9.17574  Sterimol/L: 17.0917 
 
 Surface and Volume Properties
  Accessible surface: 653.704  Positive charged surface: 372.978  Negative charged surface: 280.726  Volume: 372.625
  Hydrophobic surface: 555.416  Hydrophilic surface: 98.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.