MMsINC Database Search


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MMsINC code: MMs00721777

Type: Neutral
Formula: C₂₂H₁₉F₃N₂O₂

SMILES:

FC(F)(F)C(=O)c1c2c(n(CC(=O)N3CCCc4c3cccc4)c1C)cccc2

InChI:

InChI=1/C22H19F3N2O2/c1-14-20(21(29)22(23,24)25)16-9-3-5-11-18(16)27(14)13-19(28)26-12-6-8-15-7-2-4-10-17(15)26/h2-5,7,9-11H,6,8,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.849 kcal/mol

Physical Properties
Molecular Weight: 400.4 g/mol	logS: -5.54616	SlogP: 5.36039	Reactive groups: 0

Topological Properties
Globularity: 0.165052	Sterimol/B1: 2.22384	Sterimol/B2: 3.12729	Sterimol/B3: 6.54538
Sterimol/B4: 8.27356	Sterimol/L: 16.0573

Surface and Volume Properties
Accessible surface: 605.127	Positive charged surface: 312.154	Negative charged surface: 287.963	Volume: 352.875
Hydrophobic surface: 470.614	Hydrophilic surface: 134.513

Pharmacophoric Properties
Hydrogen bond donors: 0	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.