MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00892588

Type: Neutral
Formula: C₂₃H₁₉F₂N₃O

SMILES:

Fc1cc(-n2c3c(nc2C)cc(cc3)C(=O)NCCc2ccccc2)ccc1F

InChI:

InChI=1/C23H19F2N3O/c1-15-27-21-13-17(23(29)26-12-11-16-5-3-2-4-6-16)7-10-22(21)28(15)18-8-9-19(24)20(25)14-18/h2-10,13-14H,11-12H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9525 kcal/mol

Physical Properties
Molecular Weight: 391.421 g/mol	logS: -6.0802	SlogP: 4.58459	Reactive groups: 0

Topological Properties
Globularity: 0.0347928	Sterimol/B1: 2.3934	Sterimol/B2: 3.30059	Sterimol/B3: 3.94585
Sterimol/B4: 7.5614	Sterimol/L: 20.4367

Surface and Volume Properties
Accessible surface: 670.272	Positive charged surface: 361.031	Negative charged surface: 309.241	Volume: 366.625
Hydrophobic surface: 601.058	Hydrophilic surface: 69.214

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.