MMsINC Database Search


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

MMsINC code: MMs01383906

Type: Neutral
Formula: C₁₉H₂₀F₃N₃O₂

SMILES:

FC(F)(F)c1ccc(nc1)N1CCN(CC1)C(=O)c1ccccc1OCC

InChI:

InChI=1/C19H20F3N3O2/c1-2-27-16-6-4-3-5-15(16)18(26)25-11-9-24(10-12-25)17-8-7-14(13-23-17)19(20,21)22/h3-8,13H,2,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.393 kcal/mol

Physical Properties
Molecular Weight: 379.382 g/mol	logS: -3.78287	SlogP: 3.773	Reactive groups: 0

Topological Properties
Globularity: 0.137095	Sterimol/B1: 2.23066	Sterimol/B2: 4.31265	Sterimol/B3: 4.54885
Sterimol/B4: 8.7092	Sterimol/L: 16.3674

Surface and Volume Properties
Accessible surface: 621.106	Positive charged surface: 378.942	Negative charged surface: 242.163	Volume: 336.5
Hydrophobic surface: 442.282	Hydrophilic surface: 178.824

Pharmacophoric Properties
Hydrogen bond donors: 0	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.