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ASINEX-ZINC04858894

 MMsINC code: MMs00386225
Type: Neutral
Formula: C24H28N4OS
SMILES:   s1c2c(nc1C1CCN(CC1)CC(=O)N1CCN(CC1)c1ccccc1)cccc2
InChI:   InChI=1/C24H28N4OS/c29-23(28-16-14-27(15-17-28)20-6-2-1-3-7-20)18-26-12-10-19(11-13-26)24-25-21-8-4-5-9-22(21)30-24/h1-9,19H,10-18H2

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Potential Energy
Epot(MMFF94)=163.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.581 g/mol  logS: -4.19884  SlogP: 3.8245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338493  Sterimol/B1: 2.2084  Sterimol/B2: 3.67452  Sterimol/B3: 4.7063
  Sterimol/B4: 5.41029  Sterimol/L: 23.6956 
 
 Surface and Volume Properties
  Accessible surface: 711.195  Positive charged surface: 480.372  Negative charged surface: 230.823  Volume: 409.125
  Hydrophobic surface: 653.036  Hydrophilic surface: 58.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules


MMs00386226
ASINEX-ZINC04858894