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MMsINC code: MMs00278816

Type: Neutral
Formula: C₂₀H₂₁F₃N₂O₄

SMILES:

FC(F)(F)C(=O)c1c2c(n(c1)CC(=O)N1CCC(CC1)C(OCC)=O)cccc2

InChI:

InChI=1/C20H21F3N2O4/c1-2-29-19(28)13-7-9-24(10-8-13)17(26)12-25-11-15(18(27)20(21,22)23)14-5-3-4-6-16(14)25/h3-6,11,13H,2,7-10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3461 kcal/mol

Physical Properties
Molecular Weight: 410.392 g/mol	logS: -4.06751	SlogP: 3.8743	Reactive groups: 0

Topological Properties
Globularity: 0.0575605	Sterimol/B1: 2.36006	Sterimol/B2: 5.43156	Sterimol/B3: 5.44072
Sterimol/B4: 6.1979	Sterimol/L: 18.7464

Surface and Volume Properties
Accessible surface: 658.538	Positive charged surface: 370.74	Negative charged surface: 282.211	Volume: 357.625
Hydrophobic surface: 439.412	Hydrophilic surface: 219.126

Pharmacophoric Properties
Hydrogen bond donors: 0	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.