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MMsINC code: MMs01380424

Type: Neutral
Formula: C₂₁H₂₁F₃N₃O₃+

SMILES:

FC(F)(F)c1ccc([nH+]c1)N1CCN(CC1)C(=O)c1oc2c(cccc2)c1COC

InChI:

InChI=1/C21H20F3N3O3/c1-29-13-16-15-4-2-3-5-17(15)30-19(16)20(28)27-10-8-26(9-11-27)18-7-6-14(12-25-18)21(22,23)24/h2-7,12H,8-11,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2619 kcal/mol

Physical Properties
Molecular Weight: 420.411 g/mol	logS: -5.09534	SlogP: 3.9524	Reactive groups: 0

Topological Properties
Globularity: 0.0654732	Sterimol/B1: 2.06538	Sterimol/B2: 3.05414	Sterimol/B3: 4.83228
Sterimol/B4: 9.67176	Sterimol/L: 18.5321

Surface and Volume Properties
Accessible surface: 675.588	Positive charged surface: 432.481	Negative charged surface: 237.69	Volume: 370.75
Hydrophobic surface: 481.834	Hydrophilic surface: 193.754

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs01380425
ENAMINE-ZINC03336873