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MMsINC code: MMs03042543

Type: Ionized
Formula: C₂₀H₁₉F₃N₃+

SMILES:

FC(F)(F)c1cc(ccc1)-c1[nH]c2c(cc(cc2)C#N)c1CCCC[NH3+]

InChI:

InChI=1/C20H18F3N3/c21-20(22,23)15-5-3-4-14(11-15)19-16(6-1-2-9-24)17-10-13(12-25)7-8-18(17)26-19/h3-5,7-8,10-11,26H,1-2,6,9,24H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1112 kcal/mol

Physical Properties
Molecular Weight: 358.387 g/mol	logS: -5.58298	SlogP: 4.60145	Reactive groups: 0

Topological Properties
Globularity: 0.155309	Sterimol/B1: 2.46725	Sterimol/B2: 4.31309	Sterimol/B3: 5.91861
Sterimol/B4: 8.86422	Sterimol/L: 16.2564

Surface and Volume Properties
Accessible surface: 629.25	Positive charged surface: 356.704	Negative charged surface: 267.681	Volume: 334.5
Hydrophobic surface: 344.031	Hydrophilic surface: 285.219

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs03042542
PUBCHEM-ZINC03688166