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MMsINC code: MMs01646845

Type: Neutral
Formula: C₁₉H₁₉F₃N₃O₃+

SMILES:

FC(F)(F)c1ccc([nH+]c1)N1CCN(CC1)C(=O)c1cc2OCCOc2cc1

InChI:

InChI=1/C19H18F3N3O3/c20-19(21,22)14-2-4-17(23-12-14)24-5-7-25(8-6-24)18(26)13-1-3-15-16(11-13)28-10-9-27-15/h1-4,11-12H,5-10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.228 kcal/mol

Physical Properties
Molecular Weight: 394.373 g/mol	logS: -3.63049	SlogP: 2.5646	Reactive groups: 0

Topological Properties
Globularity: 0.0444499	Sterimol/B1: 2.71084	Sterimol/B2: 3.1531	Sterimol/B3: 4.53573
Sterimol/B4: 6.27106	Sterimol/L: 18.7632

Surface and Volume Properties
Accessible surface: 616.326	Positive charged surface: 394.743	Negative charged surface: 221.584	Volume: 337.875
Hydrophobic surface: 411.195	Hydrophilic surface: 205.131

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

MMs01646846
ENAMINE-ZINC05937830