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MAYBRIDGE-ZINC04324539

MMsINC code: MMs02166653

Type: Neutral
Formula: C20H18F3N3O2
SMILES:   FC(F)(F)c1ccc(nc1)N1CCN(CC1)CC(=O)c1oc2c(c1)cccc2
InChI:   InChI=1/C20H18F3N3O2/c21-20(22,23)15-5-6-19(24-12-15)26-9-7-25(8-10-26)13-16(27)18-11-14-3-1-2-4-17(14)28-18/h1-6,11-12H,7-10,13H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=145.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.377 g/mol  logS: -5.16619  SlogP: 4.163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024026  Sterimol/B1: 2.84932  Sterimol/B2: 3.16012  Sterimol/B3: 3.4141
  Sterimol/B4: 4.85011  Sterimol/L: 20.9666 
 
 Surface and Volume Properties
  Accessible surface: 635.563  Positive charged surface: 369.027  Negative charged surface: 260.971  Volume: 337.125
  Hydrophobic surface: 475.617  Hydrophilic surface: 159.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.