MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03009826

Type: Neutral
Formula: C₂₂H₁₈F₃N₃O₃

SMILES:

FC(F)(F)c1cc(Nc2ncccc2C(OCC(=O)Nc2cc(ccc2)C)=O)ccc1

InChI:

InChI=1/C22H18F3N3O3/c1-14-5-2-7-16(11-14)27-19(29)13-31-21(30)18-9-4-10-26-20(18)28-17-8-3-6-15(12-17)22(23,24)25/h2-12H,13H2,1H3,(H,26,28)(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.313 kcal/mol

Physical Properties
Molecular Weight: 429.398 g/mol	logS: -5.96695	SlogP: 5.25942	Reactive groups: 0

Topological Properties
Globularity: 0.0214339	Sterimol/B1: 2.51462	Sterimol/B2: 4.41334	Sterimol/B3: 4.8105
Sterimol/B4: 7.58587	Sterimol/L: 21.2061

Surface and Volume Properties
Accessible surface: 702.725	Positive charged surface: 374.018	Negative charged surface: 328.706	Volume: 373.625
Hydrophobic surface: 504.925	Hydrophilic surface: 197.8

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.