MMsINC Database Search


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

MMsINC code: MMs01137811

Type: Neutral
Formula: C₂₂H₂₁FN₂O₂

SMILES:

Fc1ccc(-n2c(cc(C(=O)NC3CC3)c2C)-c2cc(OC)ccc2)cc1

InChI:

InChI=1/C22H21FN2O2/c1-14-20(22(26)24-17-8-9-17)13-21(15-4-3-5-19(12-15)27-2)25(14)18-10-6-16(23)7-11-18/h3-7,10-13,17H,8-9H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.97 kcal/mol

Physical Properties
Molecular Weight: 364.42 g/mol	logS: -5.29841	SlogP: 4.49262	Reactive groups: 0

Topological Properties
Globularity: 0.0531244	Sterimol/B1: 2.75774	Sterimol/B2: 3.40066	Sterimol/B3: 3.50534
Sterimol/B4: 10.9087	Sterimol/L: 14.9389

Surface and Volume Properties
Accessible surface: 635.547	Positive charged surface: 388.389	Negative charged surface: 247.158	Volume: 353.5
Hydrophobic surface: 535.961	Hydrophilic surface: 99.586

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.