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MMsINC code: MMs01391036

Type: Neutral
Formula: C₁₉H₁₈F₅N₃O₂

SMILES:

Fc1ccc(F)cc1NC(=O)CN(CC(=O)Nc1ccccc1C(F)(F)F)CC

InChI:

InChI=1/C19H18F5N3O2/c1-2-27(11-18(29)26-16-9-12(20)7-8-14(16)21)10-17(28)25-15-6-4-3-5-13(15)19(22,23)24/h3-9H,2,10-11H2,1H3,(H,25,28)(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.226 kcal/mol

Physical Properties
Molecular Weight: 415.362 g/mol	logS: -5.45501	SlogP: 4.1942	Reactive groups: 0

Topological Properties
Globularity: 0.112535	Sterimol/B1: 2.4118	Sterimol/B2: 3.86316	Sterimol/B3: 4.96505
Sterimol/B4: 8.99903	Sterimol/L: 17.3045

Surface and Volume Properties
Accessible surface: 649.372	Positive charged surface: 326.783	Negative charged surface: 322.589	Volume: 344.375
Hydrophobic surface: 478.15	Hydrophilic surface: 171.222

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

MMs01391037
ENAMINE-ZINC03353354