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ASINEX-ZINC00073557

 MMsINC code: MMs00069467
Type: Neutral
Formula: C19H21N3S
SMILES:   s1cc(nc1Nc1ccc(N(CC)CC)cc1)-c1ccccc1
InChI:   InChI=1/C19H21N3S/c1-3-22(4-2)17-12-10-16(11-13-17)20-19-21-18(14-23-19)15-8-6-5-7-9-15/h5-14H,3-4H2,1-2H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=91.1769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.464 g/mol  logS: -5.45358  SlogP: 5.3999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173493  Sterimol/B1: 2.52112  Sterimol/B2: 2.62576  Sterimol/B3: 3.3426
  Sterimol/B4: 6.63544  Sterimol/L: 19.0504 
 
 Surface and Volume Properties
  Accessible surface: 585.945  Positive charged surface: 354.646  Negative charged surface: 231.298  Volume: 329.5
  Hydrophobic surface: 487.783  Hydrophilic surface: 98.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.