MMsINC Database Search


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

MMsINC code: MMs03385958

Type: Neutral
Formula: C₂₂H₂₆N₂O₄

SMILES:

O(C)c1cc(ccc1OC)\C=C/C(=O)Nc1ccccc1C(=O)NC(C)(C)C

InChI:

InChI=1/C22H26N2O4/c1-22(2,3)24-21(26)16-8-6-7-9-17(16)23-20(25)13-11-15-10-12-18(27-4)19(14-15)28-5/h6-14H,1-5H3,(H,23,25)(H,24,26)/b13-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.545 kcal/mol

Physical Properties
Molecular Weight: 382.46 g/mol	logS: -5.08921	SlogP: 3.884	Reactive groups: 0

Topological Properties
Globularity: 0.092367	Sterimol/B1: 3.07091	Sterimol/B2: 3.82345	Sterimol/B3: 5.4305
Sterimol/B4: 7.48144	Sterimol/L: 18.4112

Surface and Volume Properties
Accessible surface: 668.819	Positive charged surface: 468.176	Negative charged surface: 200.643	Volume: 376.875
Hydrophobic surface: 568.42	Hydrophilic surface: 100.399

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.