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CHEMDIV-ZINC03011812

 MMsINC code: MMs00901981
Type: Neutral
Formula: C22H21F3N4O
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1ccc(cc1)C)C(=O)Nc1cc(ccc1)C
InChI:   InChI=1/C22H21F3N4O/c1-13-6-8-15(9-7-13)17-11-19(22(23,24)25)29-20(27-17)12-18(28-29)21(30)26-16-5-3-4-14(2)10-16/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)=94.7477 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: 0.031766  Sterimol/B1: 3.0084  Sterimol/B2: 3.142  Sterimol/B3: 4.49006
  Sterimol/B4: 7.39324  Sterimol/L: 20.8141 
 
 Surface and Volume Properties
  Accessible surface: 685.484  Positive charged surface: 364.034  Negative charged surface: 321.45  Volume: 373.5
  Hydrophobic surface: 517.721  Hydrophilic surface: 167.763
 
 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.