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ASINEX-ZINC04858897

 MMsINC code: MMs00386231
Type: Neutral
Formula: C24H28N4OS
SMILES:   s1c2c(nc1C1CCN(CC1)CC(=O)Nc1ccc(N3CCCC3)cc1)cccc2
InChI:   InChI=1/C24H28N4OS/c29-23(25-19-7-9-20(10-8-19)28-13-3-4-14-28)17-27-15-11-18(12-16-27)24-26-21-5-1-2-6-22(21)30-24/h1-2,5-10,18H,3-4,11-17H2,(H,25,29)

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Potential Energy
Epot(MMFF94)=161.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.581 g/mol  logS: -4.73789  SlogP: 4.7146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272749  Sterimol/B1: 2.71282  Sterimol/B2: 3.20952  Sterimol/B3: 4.25238
  Sterimol/B4: 6.60103  Sterimol/L: 23.2301 
 
 Surface and Volume Properties
  Accessible surface: 727.77  Positive charged surface: 500.882  Negative charged surface: 226.888  Volume: 409.625
  Hydrophobic surface: 651.687  Hydrophilic surface: 76.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules


MMs00386232
ASINEX-ZINC04858897