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MMsINC code: MMs03042482

Type: Neutral
Formula: C₂₁H₂₃F₃N₂O

SMILES:

FC(F)(F)c1cc2c([nH]c(-c3ccccc3OCC)c2CCCCN)cc1

InChI:

InChI=1/C21H23F3N2O/c1-2-27-19-9-4-3-8-16(19)20-15(7-5-6-12-25)17-13-14(21(22,23)24)10-11-18(17)26-20/h3-4,8-11,13,26H,2,5-7,12,25H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6733 kcal/mol

Physical Properties
Molecular Weight: 376.422 g/mol	logS: -5.63403	SlogP: 5.84527	Reactive groups: 0

Topological Properties
Globularity: 0.325239	Sterimol/B1: 2.2525	Sterimol/B2: 2.29126	Sterimol/B3: 8.60522
Sterimol/B4: 10.0925	Sterimol/L: 14.7919

Surface and Volume Properties
Accessible surface: 644.97	Positive charged surface: 384.825	Negative charged surface: 255.875	Volume: 353.25
Hydrophobic surface: 428.085	Hydrophilic surface: 216.885

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs03042483
PUBCHEM-ZINC03688060