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ASINEX-ZINC04127585

 MMsINC code: MMs00306511
Type: Neutral
Formula: C22H20F3N3O2
SMILES:   FC(F)(F)c1cc(NC(=O)C2C3CC(C=C3)C2C(=O)NCc2cccnc2)ccc1
InChI:   InChI=1/C22H20F3N3O2/c23-22(24,25)16-4-1-5-17(10-16)28-21(30)19-15-7-6-14(9-15)18(19)20(29)27-12-13-3-2-8-26-11-13/h1-8,10-11,14-15,18-19H,9,12H2,(H,27,29)(H,28,30)/t14-,15+,18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.415 g/mol  logS: -3.67049  SlogP: 4.3715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158677  Sterimol/B1: 2.55549  Sterimol/B2: 4.0195  Sterimol/B3: 5.55687
  Sterimol/B4: 8.84182  Sterimol/L: 14.2477 
 
 Surface and Volume Properties
  Accessible surface: 616.248  Positive charged surface: 374.052  Negative charged surface: 242.197  Volume: 361.875
  Hydrophobic surface: 423.431  Hydrophilic surface: 192.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.