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MMsINC code: MMs00690656

Type: Neutral
Formula: C₂₁H₂₄F₃N₂+

SMILES:

FC(F)(F)c1cc(N2CC[NH+](CC2)C\C(=C\c2ccccc2)\C)ccc1

InChI:

InChI=1/C21H23F3N2/c1-17(14-18-6-3-2-4-7-18)16-25-10-12-26(13-11-25)20-9-5-8-19(15-20)21(22,23)24/h2-9,14-15H,10-13,16H2,1H3/p+1/b17-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.493 kcal/mol

Physical Properties
Molecular Weight: 361.431 g/mol	logS: -4.68185	SlogP: 3.8253	Reactive groups: 0

Topological Properties
Globularity: 0.119165	Sterimol/B1: 2.3642	Sterimol/B2: 2.48633	Sterimol/B3: 6.16336
Sterimol/B4: 7.8966	Sterimol/L: 16.1835

Surface and Volume Properties
Accessible surface: 622.242	Positive charged surface: 363.768	Negative charged surface: 258.474	Volume: 350.375
Hydrophobic surface: 498.855	Hydrophilic surface: 123.387

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00690657
CHEMBRIDGE-ZINC01226072