MMsINC Database Search


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MMsINC code: MMs01439216

Type: Neutral
Formula: C₂₃H₁₈F₃N₃O

SMILES:

FC(F)(F)c1nc2c(n1CC(=O)Nc1ccccc1Cc1ccccc1)cccc2

InChI:

InChI=1/C23H18F3N3O/c24-23(25,26)22-28-19-12-6-7-13-20(19)29(22)15-21(30)27-18-11-5-4-10-17(18)14-16-8-2-1-3-9-16/h1-13H,14-15H2,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.87 kcal/mol

Physical Properties
Molecular Weight: 409.411 g/mol	logS: -6.38632	SlogP: 5.86247	Reactive groups: 0

Topological Properties
Globularity: 0.127854	Sterimol/B1: 2.51597	Sterimol/B2: 3.96163	Sterimol/B3: 4.30145
Sterimol/B4: 8.76234	Sterimol/L: 14.7162

Surface and Volume Properties
Accessible surface: 623.048	Positive charged surface: 296.084	Negative charged surface: 326.965	Volume: 368.5
Hydrophobic surface: 488.026	Hydrophilic surface: 135.022

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.