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MMsINC code: MMs02167113

Type: Neutral
Formula: C₁₉H₂₁F₃N₄+2

SMILES:

FC(F)(F)c1ccc([nH+]c1)N1CC[NH+](CC1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H19F3N4/c20-19(21,22)15-5-6-18(24-12-15)26-9-7-25(8-10-26)13-14-11-23-17-4-2-1-3-16(14)17/h1-6,11-12,23H,7-10,13H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9912 kcal/mol

Physical Properties
Molecular Weight: 362.399 g/mol	logS: -3.47771	SlogP: 2.4838	Reactive groups: 0

Topological Properties
Globularity: 0.0505728	Sterimol/B1: 2.43429	Sterimol/B2: 2.7241	Sterimol/B3: 4.18711
Sterimol/B4: 6.97902	Sterimol/L: 17.8168

Surface and Volume Properties
Accessible surface: 599.015	Positive charged surface: 370.288	Negative charged surface: 226.224	Volume: 334.75
Hydrophobic surface: 383.663	Hydrophilic surface: 215.352

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

MMs02167114
MAYBRIDGE-ZINC04325028