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MMsINC code: MMs00239708

Type: Neutral
Formula: C₂₁H₁₈F₃N₃O

SMILES:

FC(F)(F)c1cc(Nc2ncccc2C(=O)NCCc2ccccc2)ccc1

InChI:

InChI=1/C21H18F3N3O/c22-21(23,24)16-8-4-9-17(14-16)27-19-18(10-5-12-25-19)20(28)26-13-11-15-6-2-1-3-7-15/h1-10,12,14H,11,13H2,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3679 kcal/mol

Physical Properties
Molecular Weight: 385.389 g/mol	logS: -5.09037	SlogP: 5.12797	Reactive groups: 0

Topological Properties
Globularity: 0.0419768	Sterimol/B1: 3.60677	Sterimol/B2: 3.76598	Sterimol/B3: 3.84627
Sterimol/B4: 8.52472	Sterimol/L: 18.3306

Surface and Volume Properties
Accessible surface: 649.746	Positive charged surface: 343.87	Negative charged surface: 305.876	Volume: 346.125
Hydrophobic surface: 494.735	Hydrophilic surface: 155.011

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.