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MMsINC code: MMs00272823

Type: Neutral
Formula: C₁₈H₁₈F₃N₂+

SMILES:

FC(F)(F)c1ccccc1C[NH2+]CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H17F3N2/c19-18(20,21)16-7-3-1-5-14(16)11-22-10-9-13-12-23-17-8-4-2-6-15(13)17/h1-8,12,22-23H,9-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2417 kcal/mol

Physical Properties
Molecular Weight: 319.35 g/mol	logS: -4.27681	SlogP: 4.07067	Reactive groups: 0

Topological Properties
Globularity: 0.0350412	Sterimol/B1: 2.93318	Sterimol/B2: 3.3223	Sterimol/B3: 3.62199
Sterimol/B4: 5.88437	Sterimol/L: 16.9951

Surface and Volume Properties
Accessible surface: 559.905	Positive charged surface: 304.829	Negative charged surface: 250.786	Volume: 296.875
Hydrophobic surface: 413.681	Hydrophilic surface: 146.224

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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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Ions/Tautomers related molecules

MMs00272824
ASINEX-ZINC02482176