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PUBCHEM-ZINC01411174

 MMsINC code: MMs02802107
Type: Neutral
Formula: C22H21F3N2O2
SMILES:   FC(F)(F)c1cc(\N=C\2/c3cc(OC)cc4c3N(C/2=O)C(CC4C)(C)C)ccc1
InChI:   InChI=1/C22H21F3N2O2/c1-12-11-21(2,3)27-19-16(12)9-15(29-4)10-17(19)18(20(27)28)26-14-7-5-6-13(8-14)22(23,24)25/h5-10,12H,11H2,1-4H3/b26-18-/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.416 g/mol  logS: -6.51557  SlogP: 5.7787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772887  Sterimol/B1: 3.10823  Sterimol/B2: 4.29269  Sterimol/B3: 5.10027
  Sterimol/B4: 8.09165  Sterimol/L: 16.089 
 
 Surface and Volume Properties
  Accessible surface: 621.374  Positive charged surface: 358.252  Negative charged surface: 263.122  Volume: 357.375
  Hydrophobic surface: 431.128  Hydrophilic surface: 190.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.