MMsINC Database Search


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

MMsINC code: MMs00891442

Type: Neutral
Formula: C₂₂H₁₈FN₃O

SMILES:

Fc1ccccc1-c1nc(Nc2ccccc2OCC)c2c(n1)cccc2

InChI:

InChI=1/C22H18FN3O/c1-2-27-20-14-8-7-13-19(20)25-22-16-10-4-6-12-18(16)24-21(26-22)15-9-3-5-11-17(15)23/h3-14H,2H2,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.233 kcal/mol

Physical Properties
Molecular Weight: 359.404 g/mol	logS: -7.42423	SlogP: 5.5782	Reactive groups: 0

Topological Properties
Globularity: 0.0436575	Sterimol/B1: 2.59302	Sterimol/B2: 3.86655	Sterimol/B3: 6.28655
Sterimol/B4: 7.18954	Sterimol/L: 16.4483

Surface and Volume Properties
Accessible surface: 616.893	Positive charged surface: 359.805	Negative charged surface: 249.524	Volume: 343.875
Hydrophobic surface: 558.444	Hydrophilic surface: 58.449

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.