MMsINC Database Search


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MMsINC code: MMs01688916

Type: Neutral
Formula: C₂₁H₁₆F₃N₃O₃

SMILES:

FC(F)(F)C=1C=CC(=O)N(C=1)CC(=O)Nc1ccccc1C(=O)Nc1ccccc1

InChI:

InChI=1/C21H16F3N3O3/c22-21(23,24)14-10-11-19(29)27(12-14)13-18(28)26-17-9-5-4-8-16(17)20(30)25-15-6-2-1-3-7-15/h1-12H,13H2,(H,25,30)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.37 kcal/mol

Physical Properties
Molecular Weight: 415.371 g/mol	logS: -5.64335	SlogP: 4.1419	Reactive groups: 0

Topological Properties
Globularity: 0.0453992	Sterimol/B1: 2.61495	Sterimol/B2: 3.31547	Sterimol/B3: 4.56019
Sterimol/B4: 9.34604	Sterimol/L: 18.6881

Surface and Volume Properties
Accessible surface: 655.331	Positive charged surface: 310.047	Negative charged surface: 345.285	Volume: 351.125
Hydrophobic surface: 453.748	Hydrophilic surface: 201.583

Pharmacophoric Properties
Hydrogen bond donors: 2	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.