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MMsINC code: MMs01299778

Type: Neutral
Formula: C₂₇H₂₂F₃N₂O+

SMILES:

FC(F)(F)c1ccc(cc1)-c1ccccc1C(=O)NCc1ccc[n+](c1)Cc1ccccc1

InChI:

InChI=1/C27H21F3N2O/c28-27(29,30)23-14-12-22(13-15-23)24-10-4-5-11-25(24)26(33)31-17-21-9-6-16-32(19-21)18-20-7-2-1-3-8-20/h1-16,19H,17-18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.564 kcal/mol

Physical Properties
Molecular Weight: 447.48 g/mol	logS: -7.16122	SlogP: 6.4825	Reactive groups: 0

Topological Properties
Globularity: 0.0669602	Sterimol/B1: 2.9264	Sterimol/B2: 3.72848	Sterimol/B3: 5.12993
Sterimol/B4: 9.10003	Sterimol/L: 18.3465

Surface and Volume Properties
Accessible surface: 736.871	Positive charged surface: 391.607	Negative charged surface: 342.08	Volume: 417.5
Hydrophobic surface: 580.039	Hydrophilic surface: 156.832

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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Ions/Tautomers related molecules: no related molecules available.