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MMsINC code: MMs00642861

Type: Ionized
Formula: C₂₀H₂₄F₃N₂O₂+

SMILES:

FC(F)(F)c1cc(N2CC[NH+](CC2)Cc2cc(OCC)c(O)cc2)ccc1

InChI:

InChI=1/C20H23F3N2O2/c1-2-27-19-12-15(6-7-18(19)26)14-24-8-10-25(11-9-24)17-5-3-4-16(13-17)20(21,22)23/h3-7,12-13,26H,2,8-11,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.821 kcal/mol

Physical Properties
Molecular Weight: 381.418 g/mol	logS: -4.17472	SlogP: 3.2927	Reactive groups: 0

Topological Properties
Globularity: 0.0795988	Sterimol/B1: 2.56046	Sterimol/B2: 2.56612	Sterimol/B3: 5.47778
Sterimol/B4: 7.74531	Sterimol/L: 18.3288

Surface and Volume Properties
Accessible surface: 647.07	Positive charged surface: 404.246	Negative charged surface: 242.824	Volume: 358
Hydrophobic surface: 450.842	Hydrophilic surface: 196.228

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00642860
CHEMBRIDGE-ZINC00752310