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COMGENEX-ZINC04762774

MMsINC code: MMs01158720

Type: Neutral
Formula: C20H27FN4OS
SMILES:   s1nc(nc1N1CC(CCC1)C(=O)NCCC(C)C)Cc1ccc(F)cc1
InChI:   InChI=1/C20H27FN4OS/c1-14(2)9-10-22-19(26)16-4-3-11-25(13-16)20-23-18(24-27-20)12-15-5-7-17(21)8-6-15/h5-8,14,16H,3-4,9-13H2,1-2H3,(H,22,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=92.7806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.527 g/mol  logS: -5.22108  SlogP: 3.64667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631565  Sterimol/B1: 2.82285  Sterimol/B2: 4.32216  Sterimol/B3: 5.48945
  Sterimol/B4: 7.9147  Sterimol/L: 17.9506 
 
 Surface and Volume Properties
  Accessible surface: 690.612  Positive charged surface: 489.3  Negative charged surface: 201.312  Volume: 378.375
  Hydrophobic surface: 570.743  Hydrophilic surface: 119.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.