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MMsINC code: MMs03066797

Type: Ionized
Formula: C₂₁H₂₄F₃N₂O₂+

SMILES:

FC(F)(F)Oc1cc2c([nH]c(-c3ccccc3OCC)c2CCCC[NH3+])cc1

InChI:

InChI=1/C21H23F3N2O2/c1-2-27-19-9-4-3-8-16(19)20-15(7-5-6-12-25)17-13-14(28-21(22,23)24)10-11-18(17)26-20/h3-4,8-11,13,26H,2,5-7,12,25H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5829 kcal/mol

Physical Properties
Molecular Weight: 393.429 g/mol	logS: -5.74242	SlogP: 5.11667	Reactive groups: 0

Topological Properties
Globularity: 0.25889	Sterimol/B1: 2.28604	Sterimol/B2: 2.41587	Sterimol/B3: 8.40024
Sterimol/B4: 10.2613	Sterimol/L: 15.1895

Surface and Volume Properties
Accessible surface: 682.882	Positive charged surface: 430.382	Negative charged surface: 248.748	Volume: 364.375
Hydrophobic surface: 443.21	Hydrophilic surface: 239.672

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03066796
PUBCHEM-ZINC03741223