MMsINC Database Search


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

MMsINC code: MMs03009613

Type: Neutral
Formula: C₂₂H₁₈F₃N₃O₃

SMILES:

FC(F)(F)c1cc(Nc2ncccc2C(OCC(=O)NCc2ccccc2)=O)ccc1

InChI:

InChI=1/C22H18F3N3O3/c23-22(24,25)16-8-4-9-17(12-16)28-20-18(10-5-11-26-20)21(30)31-14-19(29)27-13-15-6-2-1-3-7-15/h1-12H,13-14H2,(H,26,28)(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.324 kcal/mol

Physical Properties
Molecular Weight: 429.398 g/mol	logS: -5.43707	SlogP: 4.8951	Reactive groups: 0

Topological Properties
Globularity: 0.0286053	Sterimol/B1: 3.54023	Sterimol/B2: 3.89629	Sterimol/B3: 4.07158
Sterimol/B4: 8.43438	Sterimol/L: 20.6015

Surface and Volume Properties
Accessible surface: 719.005	Positive charged surface: 384.929	Negative charged surface: 334.076	Volume: 372.375
Hydrophobic surface: 510.429	Hydrophilic surface: 208.576

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.