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MMsINC code: MMs01686041

Type: Neutral
Formula: C₂₀H₁₉F₃N₃O₃+

SMILES:

FC(F)(F)c1cc(NC(=O)c2n(c[nH+]c2)-c2ccccc2)c(OCCOC)cc1

InChI:

InChI=1/C20H18F3N3O3/c1-28-9-10-29-18-8-7-14(20(21,22)23)11-16(18)25-19(27)17-12-24-13-26(17)15-5-3-2-4-6-15/h2-8,11-13H,9-10H2,1H3,(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3803 kcal/mol

Physical Properties
Molecular Weight: 406.384 g/mol	logS: -5.05506	SlogP: 3.8992	Reactive groups: 0

Topological Properties
Globularity: 0.247409	Sterimol/B1: 2.66885	Sterimol/B2: 2.94805	Sterimol/B3: 6.22906
Sterimol/B4: 9.01669	Sterimol/L: 13.6211

Surface and Volume Properties
Accessible surface: 606.909	Positive charged surface: 386.368	Negative charged surface: 220.541	Volume: 359
Hydrophobic surface: 388.344	Hydrophilic surface: 218.565

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

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Ions/Tautomers related molecules

MMs01686042
ENAMINE-ZINC06609501