MMsINC Database Search


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

MMsINC code: MMs00659510

Type: Neutral
Formula: C₂₂H₁₉FN₂O₂

SMILES:

Fc1ccccc1C(=O)Nc1ccccc1C(=O)NCCc1ccccc1

InChI:

InChI=1/C22H19FN2O2/c23-19-12-6-4-10-17(19)22(27)25-20-13-7-5-11-18(20)21(26)24-15-14-16-8-2-1-3-9-16/h1-13H,14-15H2,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4297 kcal/mol

Physical Properties
Molecular Weight: 362.404 g/mol	logS: -5.62535	SlogP: 4.05047	Reactive groups: 0

Topological Properties
Globularity: 0.0452216	Sterimol/B1: 3.5926	Sterimol/B2: 3.6245	Sterimol/B3: 4.17717
Sterimol/B4: 9.18406	Sterimol/L: 17.296

Surface and Volume Properties
Accessible surface: 647.295	Positive charged surface: 356.405	Negative charged surface: 290.889	Volume: 347.25
Hydrophobic surface: 586.766	Hydrophilic surface: 60.529

Pharmacophoric Properties
Hydrogen bond donors: 2	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.