MMsINC Database Search


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

MMsINC code: MMs01587483

Type: Neutral
Formula: C₂₂H₁₈N₂O₅

SMILES:

O(c1ccc(cc1)C(OCC(=O)Nc1ccccc1C(=O)N)=O)c1ccccc1

InChI:

InChI=1/C22H18N2O5/c23-21(26)18-8-4-5-9-19(18)24-20(25)14-28-22(27)15-10-12-17(13-11-15)29-16-6-2-1-3-7-16/h1-13H,14H2,(H2,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.78 kcal/mol

Physical Properties
Molecular Weight: 390.395 g/mol	logS: -5.79787	SlogP: 3.3733	Reactive groups: 0

Topological Properties
Globularity: 0.0493501	Sterimol/B1: 2.33264	Sterimol/B2: 4.31247	Sterimol/B3: 5.09973
Sterimol/B4: 5.65405	Sterimol/L: 20.6084

Surface and Volume Properties
Accessible surface: 665.347	Positive charged surface: 380.337	Negative charged surface: 285.01	Volume: 358.875
Hydrophobic surface: 499.145	Hydrophilic surface: 166.202

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.