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ASINEX-ZINC04848564

 MMsINC code: MMs00378952
Type: Neutral
Formula: C21H24N4OS
SMILES:   s1c2CCCCc2c2c1nc(nc2NCCNC(=O)c1cc(ccc1)C)C
InChI:   InChI=1/C21H24N4OS/c1-13-6-5-7-15(12-13)20(26)23-11-10-22-19-18-16-8-3-4-9-17(16)27-21(18)25-14(2)24-19/h5-7,12H,3-4,8-11H2,1-2H3,(H,23,26)(H,22,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.516 g/mol  logS: -6.15588  SlogP: 4.02878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117352  Sterimol/B1: 2.85838  Sterimol/B2: 3.02838  Sterimol/B3: 3.70686
  Sterimol/B4: 8.71997  Sterimol/L: 19.371 
 
 Surface and Volume Properties
  Accessible surface: 677.332  Positive charged surface: 439.671  Negative charged surface: 232.531  Volume: 367
  Hydrophobic surface: 584.846  Hydrophilic surface: 92.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.