MMsINC Database Search


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

MMsINC code: MMs03187448

Type: Neutral
Formula: C₂₂H₁₇FN₂

SMILES:

Fc1ccccc1Cn1c2c(nc1\C=C\c1ccccc1)cccc2

InChI:

InChI=1/C22H17FN2/c23-19-11-5-4-10-18(19)16-25-21-13-7-6-12-20(21)24-22(25)15-14-17-8-2-1-3-9-17/h1-15H,16H2/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6842 kcal/mol

Physical Properties
Molecular Weight: 328.39 g/mol	logS: -5.84057	SlogP: 5.6605	Reactive groups: 0

Topological Properties
Globularity: 0.0685373	Sterimol/B1: 3.48274	Sterimol/B2: 3.65175	Sterimol/B3: 5.78048
Sterimol/B4: 6.24556	Sterimol/L: 15.8463

Surface and Volume Properties
Accessible surface: 580.26	Positive charged surface: 311.701	Negative charged surface: 268.559	Volume: 326.75
Hydrophobic surface: 551.184	Hydrophilic surface: 29.076

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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.