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MMsINC code: MMs01944319

Type: Neutral
Formula: C₂₁H₁₈F₃N₃O₂

SMILES:

FC(F)(F)c1nc(nc(c1-c1ccccc1)-c1ccc(OCC(C)=C)cc1O)N

InChI:

InChI=1/C21H18F3N3O2/c1-12(2)11-29-14-8-9-15(16(28)10-14)18-17(13-6-4-3-5-7-13)19(21(22,23)24)27-20(25)26-18/h3-10,28H,1,11H2,2H3,(H2,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2702 kcal/mol

Physical Properties
Molecular Weight: 401.388 g/mol	logS: -6.843	SlogP: 5.3836	Reactive groups: 0

Topological Properties
Globularity: 0.0726379	Sterimol/B1: 2.56438	Sterimol/B2: 5.01247	Sterimol/B3: 5.47734
Sterimol/B4: 6.32717	Sterimol/L: 16.9801

Surface and Volume Properties
Accessible surface: 630.09	Positive charged surface: 356.177	Negative charged surface: 270.68	Volume: 352.875
Hydrophobic surface: 360.222	Hydrophilic surface: 269.868

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.