MMsINC Database Search


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

MMsINC code: MMs01606453

Type: Tautomer
Formula: C₂₁H₁₉F₂N₃O₃

SMILES:

FC(F)Oc1ccccc1\C=C(\C(=O)N1CCOCC1)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H19F2N3O3/c22-21(23)29-18-8-4-1-5-14(18)13-15(20(27)26-9-11-28-12-10-26)19-24-16-6-2-3-7-17(16)25-19/h1-8,13,21H,9-12H2,(H,24,25)/b15-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.876 kcal/mol

Physical Properties
Molecular Weight: 399.397 g/mol	logS: -4.38558	SlogP: 3.9836	Reactive groups: 0

Topological Properties
Globularity: 0.176616	Sterimol/B1: 3.34064	Sterimol/B2: 5.18963	Sterimol/B3: 6.4659
Sterimol/B4: 7.97263	Sterimol/L: 14.3583

Surface and Volume Properties
Accessible surface: 621.337	Positive charged surface: 381.909	Negative charged surface: 239.428	Volume: 355.5
Hydrophobic surface: 472.666	Hydrophilic surface: 148.671

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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:

Parent related molecule:

MMs01606452
ENAMINE-ZINC05269856