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NCID-ZINC01851207

 MMsINC code: MMs02371631
Type: Neutral
Formula: C24H19F3N4O
SMILES:   FC(F)(F)c1cc(NC(=O)CCc2nc(nc(c2)-c2cc3c(cc2)cccc3)N)ccc1
InChI:   InChI=1/C24H19F3N4O/c25-24(26,27)18-6-3-7-19(13-18)29-22(32)11-10-20-14-21(31-23(28)30-20)17-9-8-15-4-1-2-5-16(15)12-17/h1-9,12-14H,10-11H2,(H,29,32)(H2,28,30,31)

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Potential Energy
Epot(MMFF94)=75.4834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.437 g/mol  logS: -8.00627  SlogP: 5.78057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134326  Sterimol/B1: 2.94433  Sterimol/B2: 3.27741  Sterimol/B3: 4.01799
  Sterimol/B4: 7.53444  Sterimol/L: 22.9919 
 
 Surface and Volume Properties
  Accessible surface: 723.702  Positive charged surface: 364.195  Negative charged surface: 342.9  Volume: 387.875
  Hydrophobic surface: 477.513  Hydrophilic surface: 246.189
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.