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ASINEX-ZINC01377179

 MMsINC code: MMs00251274
Type: Neutral
Formula: C21H25N5OS
SMILES:   s1c2nc(nc(N3CCN(CC3)C(=O)c3cccnc3)c2c(C)c1C)CCC
InChI:   InChI=1/C21H25N5OS/c1-4-6-17-23-19(18-14(2)15(3)28-20(18)24-17)25-9-11-26(12-10-25)21(27)16-7-5-8-22-13-16/h5,7-8,13H,4,6,9-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.531 g/mol  logS: -4.69966  SlogP: 3.61801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116018  Sterimol/B1: 2.01838  Sterimol/B2: 3.62322  Sterimol/B3: 4.71538
  Sterimol/B4: 11.5912  Sterimol/L: 15.8357 
 
 Surface and Volume Properties
  Accessible surface: 662.983  Positive charged surface: 444.249  Negative charged surface: 215.298  Volume: 382.5
  Hydrophobic surface: 553.909  Hydrophilic surface: 109.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.