MMsINC Database Search


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MMsINC code: MMs00760336

Type: Neutral
Formula: C₁₉H₁₉F₃N₂O₃

SMILES:

FC(F)(F)c1ccccc1CNc1cc(C(O)=O)c(N2CCOCC2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.158 kcal/mol

Physical Properties
Molecular Weight: 380.366 g/mol	logS: -4.19408	SlogP: 4.4302	Reactive groups: 0

Topological Properties
Globularity: 0.090697	Sterimol/B1: 2.39548	Sterimol/B2: 2.82398	Sterimol/B3: 5.97747
Sterimol/B4: 6.37676	Sterimol/L: 17.2893

Surface and Volume Properties
Accessible surface: 592.278	Positive charged surface: 358.17	Negative charged surface: 234.108	Volume: 330.125
Hydrophobic surface: 394.174	Hydrophilic surface: 198.104

Pharmacophoric Properties
Hydrogen bond donors: 3	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.