MMsINC Database Search


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MMsINC code: MMs01454125

Type: Neutral
Formula: C₂₀H₁₉F₃N₂O₃

SMILES:

FC(F)(F)c1cc(Nc2ccccc2C(OCC(=O)N2CCCC2)=O)ccc1

InChI:

InChI=1/C20H19F3N2O3/c21-20(22,23)14-6-5-7-15(12-14)24-17-9-2-1-8-16(17)19(27)28-13-18(26)25-10-3-4-11-25/h1-2,5-9,12,24H,3-4,10-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.673 kcal/mol

Physical Properties
Molecular Weight: 392.377 g/mol	logS: -5.06244	SlogP: 4.5397	Reactive groups: 0

Topological Properties
Globularity: 0.073767	Sterimol/B1: 2.48348	Sterimol/B2: 3.65443	Sterimol/B3: 4.30263
Sterimol/B4: 11.0422	Sterimol/L: 15.3691

Surface and Volume Properties
Accessible surface: 640.324	Positive charged surface: 369.085	Negative charged surface: 271.24	Volume: 343.625
Hydrophobic surface: 462.764	Hydrophilic surface: 177.56

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

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Ions/Tautomers related molecules: no related molecules available.