MMsINC Database Search


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MMsINC code: MMs02105906

Type: Neutral
Formula: C₂₂H₁₉F₃N₂O₃

SMILES:

FC(F)(F)C=1C=CC(=O)N(C=1)Cc1ccc(cc1)C(=O)NCc1ccccc1OC

InChI:

InChI=1/C22H19F3N2O3/c1-30-19-5-3-2-4-17(19)12-26-21(29)16-8-6-15(7-9-16)13-27-14-18(22(23,24)25)10-11-20(27)28/h2-11,14H,12-13H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6313 kcal/mol

Physical Properties
Molecular Weight: 416.399 g/mol	logS: -5.40924	SlogP: 4.9225	Reactive groups: 0

Topological Properties
Globularity: 0.082851	Sterimol/B1: 2.3006	Sterimol/B2: 2.85942	Sterimol/B3: 5.62899
Sterimol/B4: 7.57784	Sterimol/L: 16.6654

Surface and Volume Properties
Accessible surface: 679.004	Positive charged surface: 358.822	Negative charged surface: 320.182	Volume: 367.875
Hydrophobic surface: 487.244	Hydrophilic surface: 191.76

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.