MMsINC Database Search


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

MMsINC code: MMs00743744

Type: Neutral
Formula: C₂₂H₁₆FN

SMILES:

Fc1ccccc1-c1nc2c(c3c1CCC3)c1c(cc2)cccc1

InChI:

InChI=1/C22H16FN/c23-19-11-4-3-8-18(19)22-17-10-5-9-16(17)21-15-7-2-1-6-14(15)12-13-20(21)24-22/h1-4,6-8,11-13H,5,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.272 kcal/mol

Physical Properties
Molecular Weight: 313.375 g/mol	logS: -7.58903	SlogP: 5.68274	Reactive groups: 0

Topological Properties
Globularity: 0.0374787	Sterimol/B1: 3.01226	Sterimol/B2: 3.21824	Sterimol/B3: 4.92793
Sterimol/B4: 5.77963	Sterimol/L: 16.3115

Surface and Volume Properties
Accessible surface: 539.086	Positive charged surface: 290.518	Negative charged surface: 229.656	Volume: 304.375
Hydrophobic surface: 523.258	Hydrophilic surface: 15.828

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.