MMsINC Database Search


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MMsINC code: MMs01236546

Type: Neutral
Formula: C₂₂H₁₆F₃N₃O

SMILES:

FC(F)(F)c1cc(NC(c2ccc3c(nccc3)c2O)c2ccncc2)ccc1

InChI:

InChI=1/C22H16F3N3O/c23-22(24,25)16-4-1-5-17(13-16)28-19(15-8-11-26-12-9-15)18-7-6-14-3-2-10-27-20(14)21(18)29/h1-13,19,28-29H/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.97 kcal/mol

Physical Properties
Molecular Weight: 395.384 g/mol	logS: -4.74214	SlogP: 5.9627	Reactive groups: 0

Topological Properties
Globularity: 0.150938	Sterimol/B1: 2.30348	Sterimol/B2: 5.52529	Sterimol/B3: 6.11309
Sterimol/B4: 6.7427	Sterimol/L: 16.9446

Surface and Volume Properties
Accessible surface: 610.187	Positive charged surface: 338.077	Negative charged surface: 266.235	Volume: 346.75
Hydrophobic surface: 433.037	Hydrophilic surface: 177.15

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.