MMsINC Database Search


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MMsINC code: MMs01675727

Type: Neutral
Formula: C₂₁H₁₉F₂N₃O₃

SMILES:

FC(F)Oc1ccc(cc1)\C=C(/C(=O)N1CCOCC1)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H19F2N3O3/c22-21(23)29-15-7-5-14(6-8-15)13-16(20(27)26-9-11-28-12-10-26)19-24-17-3-1-2-4-18(17)25-19/h1-8,13,21H,9-12H2,(H,24,25)/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.888 kcal/mol

Physical Properties
Molecular Weight: 399.397 g/mol	logS: -4.38558	SlogP: 3.9836	Reactive groups: 0

Topological Properties
Globularity: 0.166007	Sterimol/B1: 2.35244	Sterimol/B2: 4.08525	Sterimol/B3: 4.58106
Sterimol/B4: 9.67041	Sterimol/L: 15.7248

Surface and Volume Properties
Accessible surface: 618.485	Positive charged surface: 378.996	Negative charged surface: 239.489	Volume: 352.875
Hydrophobic surface: 467.01	Hydrophilic surface: 151.475

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.