MMsINC Database Search


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

MMsINC code: MMs02171060

Type: Neutral
Formula: C₂₀H₁₈F₃N₃O₂

SMILES:

FC(F)(F)c1nc2c(cccc2)c(N(CCOC(=O)Nc2ccccc2)C)c1

InChI:

InChI=1/C20H18F3N3O2/c1-26(11-12-28-19(27)24-14-7-3-2-4-8-14)17-13-18(20(21,22)23)25-16-10-6-5-9-15(16)17/h2-10,13H,11-12H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.963 kcal/mol

Physical Properties
Molecular Weight: 389.377 g/mol	logS: -5.18355	SlogP: 5.25	Reactive groups: 0

Topological Properties
Globularity: 0.0365702	Sterimol/B1: 2.2402	Sterimol/B2: 2.97328	Sterimol/B3: 5.14651
Sterimol/B4: 7.67464	Sterimol/L: 18.9481

Surface and Volume Properties
Accessible surface: 633.472	Positive charged surface: 348.627	Negative charged surface: 282.076	Volume: 342.25
Hydrophobic surface: 453.659	Hydrophilic surface: 179.813

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.