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PUBCHEM-ZINC04382109

 MMsINC code: MMs03118159
Type: Neutral
Formula: C21H22F3N3O
SMILES:   FC(F)(F)c1cc(ccc1)C(CC(=O)NCCC)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C21H22F3N3O/c1-3-8-25-20(28)12-17(15-5-4-6-16(11-15)21(22,23)24)18-13-26-19-10-14(2)7-9-27(18)19/h4-7,9-11,13,17H,3,8,12H2,1-2H3,(H,25,28)/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.421 g/mol  logS: -4.41655  SlogP: 5.1492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118805  Sterimol/B1: 2.39375  Sterimol/B2: 3.87116  Sterimol/B3: 4.5466
  Sterimol/B4: 10.2527  Sterimol/L: 17.289 
 
 Surface and Volume Properties
  Accessible surface: 660.131  Positive charged surface: 378.191  Negative charged surface: 281.941  Volume: 359.625
  Hydrophobic surface: 479.108  Hydrophilic surface: 181.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.