MMsINC Database Search


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MMsINC code: MMs01560410

Type: Neutral
Formula: C₂₁H₁₈F₃N₃O₂

SMILES:

FC(F)(F)c1cc(NC(=O)Nc2ccc(Nc3ccc(OC)cc3)cc2)ccc1

InChI:

InChI=1/C21H18F3N3O2/c1-29-19-11-9-16(10-12-19)25-15-5-7-17(8-6-15)26-20(28)27-18-4-2-3-14(13-18)21(22,23)24/h2-13,25H,1H3,(H2,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.105 kcal/mol

Physical Properties
Molecular Weight: 401.388 g/mol	logS: -5.9793	SlogP: 6.4131	Reactive groups: 0

Topological Properties
Globularity: 0.0280874	Sterimol/B1: 2.37104	Sterimol/B2: 3.13417	Sterimol/B3: 3.89016
Sterimol/B4: 9.46534	Sterimol/L: 18.9934

Surface and Volume Properties
Accessible surface: 660.277	Positive charged surface: 364.095	Negative charged surface: 296.182	Volume: 353.625
Hydrophobic surface: 467.856	Hydrophilic surface: 192.421

Pharmacophoric Properties
Hydrogen bond donors: 3	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.