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MMsINC code: MMs02504292

Type: Ionized
Formula: C₁₈H₂₄F₆N₃O₂+

SMILES:

FC(F)(F)C(=O)NCCCC[NH+](Cc1ccccc1)CCCNC(=O)C(F)(F)F

InChI:

InChI=1/C18H23F6N3O2/c19-17(20,21)15(28)25-9-4-5-11-27(13-14-7-2-1-3-8-14)12-6-10-26-16(29)18(22,23)24/h1-3,7-8H,4-6,9-13H2,(H,25,28)(H,26,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.23 kcal/mol

Physical Properties
Molecular Weight: 428.397 g/mol	logS: -4.34837	SlogP: 2.705	Reactive groups: 0

Topological Properties
Globularity: 0.048922	Sterimol/B1: 2.44442	Sterimol/B2: 2.83285	Sterimol/B3: 4.07615
Sterimol/B4: 9.26035	Sterimol/L: 20.1914

Surface and Volume Properties
Accessible surface: 683.476	Positive charged surface: 346.805	Negative charged surface: 336.671	Volume: 367.125
Hydrophobic surface: 348.153	Hydrophilic surface: 335.323

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

MMs02504291
NCID-ZINC05834343