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COMGENEX-ZINC04527499

 MMsINC code: MMs01145474
Type: Neutral
Formula: C24H30N4OS
SMILES:   s1nc(nc1N(CC(C)C)CCC(=O)Nc1ccc(cc1)C)Cc1ccc(cc1)C
InChI:   InChI=1/C24H30N4OS/c1-17(2)16-28(14-13-23(29)25-21-11-7-19(4)8-12-21)24-26-22(27-30-24)15-20-9-5-18(3)6-10-20/h5-12,17H,13-16H2,1-4H3,(H,25,29)

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Potential Energy
Epot(MMFF94)=89.0983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.597 g/mol  logS: -6.44219  SlogP: 5.23691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111169  Sterimol/B1: 2.52627  Sterimol/B2: 2.54931  Sterimol/B3: 6.74504
  Sterimol/B4: 11.2392  Sterimol/L: 19.2393 
 
 Surface and Volume Properties
  Accessible surface: 778.903  Positive charged surface: 522.034  Negative charged surface: 256.869  Volume: 428.625
  Hydrophobic surface: 662.257  Hydrophilic surface: 116.646
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.