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IBS-ZINC06669917

 MMsINC code: MMs01965293
Type: Neutral
Formula: C24H20FN5O
SMILES:   Fc1cc(ccc1)C1CC(=O)Nc2n(nc(c12)-c1ccccc1)-c1nc(cc(n1)C)C
InChI:   InChI=1/C24H20FN5O/c1-14-11-15(2)27-24(26-14)30-23-21(22(29-30)16-7-4-3-5-8-16)19(13-20(31)28-23)17-9-6-10-18(25)12-17/h3-12,19H,13H2,1-2H3,(H,28,31)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.456 g/mol  logS: -6.58193  SlogP: 4.55934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13395  Sterimol/B1: 3.63403  Sterimol/B2: 4.17869  Sterimol/B3: 5.13009
  Sterimol/B4: 8.15436  Sterimol/L: 14.7696 
 
 Surface and Volume Properties
  Accessible surface: 667.91  Positive charged surface: 373.332  Negative charged surface: 294.578  Volume: 385
  Hydrophobic surface: 579.925  Hydrophilic surface: 87.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.