MMsINC Database Search


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MMsINC code: MMs00336231

Type: Neutral
Formula: C₂₀H₁₇F₃N₂O₃

SMILES:

FC(F)(F)C(=O)c1c2c(n(CC(=O)Nc3ccc(OC)cc3)c1C)cccc2

InChI:

InChI=1/C20H17F3N2O3/c1-12-18(19(27)20(21,22)23)15-5-3-4-6-16(15)25(12)11-17(26)24-13-7-9-14(28-2)10-8-13/h3-10H,11H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.891 kcal/mol

Physical Properties
Molecular Weight: 390.361 g/mol	logS: -5.31689	SlogP: 5.02832	Reactive groups: 0

Topological Properties
Globularity: 0.117178	Sterimol/B1: 2.52387	Sterimol/B2: 2.99789	Sterimol/B3: 5.34639
Sterimol/B4: 8.43539	Sterimol/L: 16.8762

Surface and Volume Properties
Accessible surface: 616.826	Positive charged surface: 317.303	Negative charged surface: 296.193	Volume: 338.875
Hydrophobic surface: 445.848	Hydrophilic surface: 170.978

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

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Ions/Tautomers related molecules: no related molecules available.