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MMsINC code: MMs01376680

Type: Neutral
Formula: C₂₀H₂₁F₃N₃O₃+

SMILES:

FC(F)(F)c1ccc([nH+]c1)N1CCN(CC1)C(=O)COc1cc(ccc1)C(=O)C

InChI:

InChI=1/C20H20F3N3O3/c1-14(27)15-3-2-4-17(11-15)29-13-19(28)26-9-7-25(8-10-26)18-6-5-16(12-24-18)20(21,22)23/h2-6,11-12H,7-10,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.851 kcal/mol

Physical Properties
Molecular Weight: 408.4 g/mol	logS: -3.76998	SlogP: 2.7612	Reactive groups: 0

Topological Properties
Globularity: 0.0166302	Sterimol/B1: 2.54894	Sterimol/B2: 3.71801	Sterimol/B3: 4.51584
Sterimol/B4: 4.55819	Sterimol/L: 22.4829

Surface and Volume Properties
Accessible surface: 664.918	Positive charged surface: 395.224	Negative charged surface: 269.694	Volume: 361.75
Hydrophobic surface: 428.55	Hydrophilic surface: 236.368

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01376681
ENAMINE-ZINC03331017