MMsINC Database Search


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MMsINC code: MMs01236390

Type: Neutral
Formula: C₂₂H₁₆F₃N₃O

SMILES:

FC(F)(F)c1cc(NC(c2ccc3c(nccc3)c2O)c2ncccc2)ccc1

InChI:

InChI=1/C22H16F3N3O/c23-22(24,25)15-6-3-7-16(13-15)28-20(18-8-1-2-11-26-18)17-10-9-14-5-4-12-27-19(14)21(17)29/h1-13,20,28-29H/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.149 kcal/mol

Physical Properties
Molecular Weight: 395.384 g/mol	logS: -4.89506	SlogP: 5.9627	Reactive groups: 0

Topological Properties
Globularity: 0.14371	Sterimol/B1: 2.57957	Sterimol/B2: 4.20295	Sterimol/B3: 4.58757
Sterimol/B4: 9.22985	Sterimol/L: 16.9171

Surface and Volume Properties
Accessible surface: 623.487	Positive charged surface: 327.202	Negative charged surface: 291.007	Volume: 348.25
Hydrophobic surface: 460.633	Hydrophilic surface: 162.854

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.