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MMsINC code: MMs03042485

Type: Ionized
Formula: C₂₁H₂₄F₃N₂O+

SMILES:

FC(F)(F)c1cc2c([nH]c(-c3cccc(C)c3OC)c2CCCC[NH3+])cc1

InChI:

InChI=1/C21H23F3N2O/c1-13-6-5-8-16(20(13)27-2)19-15(7-3-4-11-25)17-12-14(21(22,23)24)9-10-18(17)26-19/h5-6,8-10,12,26H,3-4,7,11,25H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9412 kcal/mol

Physical Properties
Molecular Weight: 377.43 g/mol	logS: -5.4429	SlogP: 5.04679	Reactive groups: 0

Topological Properties
Globularity: 0.0897264	Sterimol/B1: 3.34365	Sterimol/B2: 3.68666	Sterimol/B3: 5.94225
Sterimol/B4: 7.49676	Sterimol/L: 14.4549

Surface and Volume Properties
Accessible surface: 642.63	Positive charged surface: 405.63	Negative charged surface: 233.096	Volume: 358.375
Hydrophobic surface: 437.731	Hydrophilic surface: 204.899

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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs03042484
PUBCHEM-ZINC03688062