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ASINEX-ZINC00865318

 MMsINC code: MMs00199361
Type: Neutral
Formula: C22H21F3N4O
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1ccccc1)C(=O)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C22H21F3N4O/c1-13-8-9-16(10-14(13)2)26-21(30)18-12-20-27-17(15-6-4-3-5-7-15)11-19(22(23,24)25)29(20)28-18/h3-10,12,17,19,27H,11H2,1-2H3,(H,26,30)/t17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.431 g/mol  logS: -6.0949  SlogP: 6.02344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289447  Sterimol/B1: 3.10349  Sterimol/B2: 4.14583  Sterimol/B3: 4.19931
  Sterimol/B4: 5.47674  Sterimol/L: 20.6664 
 
 Surface and Volume Properties
  Accessible surface: 675.322  Positive charged surface: 354.774  Negative charged surface: 320.548  Volume: 370
  Hydrophobic surface: 509.27  Hydrophilic surface: 166.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.