MMsINC Database Search


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MMsINC code: MMs01439100

Type: Neutral
Formula: C₂₂H₂₂F₃N₃O₂

SMILES:

Fc1c(F)c(F)ccc1NC(=O)CN(CC(=O)c1c2c([nH]c1C)cccc2)CCC

InChI:

InChI=1/C22H22F3N3O2/c1-3-10-28(12-19(30)27-17-9-8-15(23)21(24)22(17)25)11-18(29)20-13(2)26-16-7-5-4-6-14(16)20/h4-9,26H,3,10-12H2,1-2H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.224 kcal/mol

Physical Properties
Molecular Weight: 417.431 g/mol	logS: -5.60132	SlogP: 4.42702	Reactive groups: 0

Topological Properties
Globularity: 0.110923	Sterimol/B1: 2.30403	Sterimol/B2: 3.24344	Sterimol/B3: 5.32984
Sterimol/B4: 10.299	Sterimol/L: 17.6946

Surface and Volume Properties
Accessible surface: 686.037	Positive charged surface: 383.001	Negative charged surface: 297.454	Volume: 377.5
Hydrophobic surface: 584.798	Hydrophilic surface: 101.239

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: no related molecules available.