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MMsINC code: MMs00717161

Type: Neutral
Formula: C₂₁H₂₃F₃N₃+

SMILES:

FC(F)(F)c1cc(N2CC[NH+](CC2)Cc2c3c([nH]c2C)cccc3)ccc1

InChI:

InChI=1/C21H22F3N3/c1-15-19(18-7-2-3-8-20(18)25-15)14-26-9-11-27(12-10-26)17-6-4-5-16(13-17)21(22,23)24/h2-8,13,25H,9-12,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1112 kcal/mol

Physical Properties
Molecular Weight: 374.43 g/mol	logS: -4.76237	SlogP: 3.97812	Reactive groups: 0

Topological Properties
Globularity: 0.0657362	Sterimol/B1: 2.04492	Sterimol/B2: 2.36057	Sterimol/B3: 4.61169
Sterimol/B4: 8.2245	Sterimol/L: 16.7125

Surface and Volume Properties
Accessible surface: 627.249	Positive charged surface: 357.756	Negative charged surface: 266.31	Volume: 353.5
Hydrophobic surface: 475.224	Hydrophilic surface: 152.025

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

MMs00717162
CHEMBRIDGE-ZINC02811257