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ASINEX-ZINC00843890

 MMsINC code: MMs00189108
Type: Neutral
Formula: C24H16F3N3O
SMILES:   FC(F)(F)c1cc(N2C(c3c(n[nH]c3-c3ccccc3)C2=O)c2ccccc2)ccc1
InChI:   InChI=1/C24H16F3N3O/c25-24(26,27)17-12-7-13-18(14-17)30-22(16-10-5-2-6-11-16)19-20(15-8-3-1-4-9-15)28-29-21(19)23(30)31/h1-14,22H,(H,28,29)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.406 g/mol  logS: -7.17987  SlogP: 6.2523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0954466  Sterimol/B1: 2.69625  Sterimol/B2: 5.40721  Sterimol/B3: 5.44607
  Sterimol/B4: 5.69365  Sterimol/L: 16.8628 
 
 Surface and Volume Properties
  Accessible surface: 612.739  Positive charged surface: 274.923  Negative charged surface: 337.816  Volume: 367.25
  Hydrophobic surface: 406.153  Hydrophilic surface: 206.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.