MMsINC Database Search


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

MMsINC code: MMs02166451

Type: Ionized
Formula: C₁₉H₂₀F₃N₄O₃+

SMILES:

FC(F)(F)c1ccc(nc1)N1CC[NH+](CC1)CC(=O)Nc1cc2OCOc2cc1

InChI:

InChI=1/C19H19F3N4O3/c20-19(21,22)13-1-4-17(23-10-13)26-7-5-25(6-8-26)11-18(27)24-14-2-3-15-16(9-14)29-12-28-15/h1-4,9-10H,5-8,11-12H2,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6409 kcal/mol

Physical Properties
Molecular Weight: 409.388 g/mol	logS: -3.39583	SlogP: 1.4842	Reactive groups: 0

Topological Properties
Globularity: 0.0401234	Sterimol/B1: 2.63115	Sterimol/B2: 3.72929	Sterimol/B3: 4.64527
Sterimol/B4: 4.77615	Sterimol/L: 21.9969

Surface and Volume Properties
Accessible surface: 657.564	Positive charged surface: 418.158	Negative charged surface: 239.406	Volume: 351.25
Hydrophobic surface: 416.433	Hydrophilic surface: 241.131

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

MMs02166450
MAYBRIDGE-ZINC04324249