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MMsINC code: MMs01315253

Type: Neutral
Formula: C₂₁H₂₂F₃N₃O₃

SMILES:

FC(F)(F)c1cc(Nc2ncccc2C(OCC(=O)N2CCCCCC2)=O)ccc1

InChI:

InChI=1/C21H22F3N3O3/c22-21(23,24)15-7-5-8-16(13-15)26-19-17(9-6-10-25-19)20(29)30-14-18(28)27-11-3-1-2-4-12-27/h5-10,13H,1-4,11-12,14H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.205 kcal/mol

Physical Properties
Molecular Weight: 421.419 g/mol	logS: -4.5191	SlogP: 4.7149	Reactive groups: 0

Topological Properties
Globularity: 0.0264349	Sterimol/B1: 2.8341	Sterimol/B2: 3.92824	Sterimol/B3: 6.00992
Sterimol/B4: 6.25666	Sterimol/L: 18.5866

Surface and Volume Properties
Accessible surface: 677.495	Positive charged surface: 403.562	Negative charged surface: 273.933	Volume: 368.625
Hydrophobic surface: 495.249	Hydrophilic surface: 182.246

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.