MMsINC Database Search


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MMsINC code: MMs00770281

Type: Neutral
Formula: C₁₉H₁₉F₃N₂O₃

SMILES:

FC(F)(F)Oc1ccc(NC(=O)C(N2CCOCC2)c2ccccc2)cc1

InChI:

InChI=1/C19H19F3N2O3/c20-19(21,22)27-16-8-6-15(7-9-16)23-18(25)17(14-4-2-1-3-5-14)24-10-12-26-13-11-24/h1-9,17H,10-13H2,(H,23,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.85 kcal/mol

Physical Properties
Molecular Weight: 380.366 g/mol	logS: -4.73357	SlogP: 4.1126	Reactive groups: 0

Topological Properties
Globularity: 0.138525	Sterimol/B1: 2.47309	Sterimol/B2: 3.42884	Sterimol/B3: 5.18101
Sterimol/B4: 9.7674	Sterimol/L: 16.5975

Surface and Volume Properties
Accessible surface: 606.926	Positive charged surface: 346.124	Negative charged surface: 260.802	Volume: 327.875
Hydrophobic surface: 452.662	Hydrophilic surface: 154.264

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.