MMsINC Database Search


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

MMsINC code: MMs01536404

Type: Neutral
Formula: C₂₂H₂₂N₂O₅

SMILES:

O(C)c1cc2c(nc(cc2C(OCC(=O)NCCOC)=O)-c2ccccc2)cc1

InChI:

InChI=1/C22H22N2O5/c1-27-11-10-23-21(25)14-29-22(26)18-13-20(15-6-4-3-5-7-15)24-19-9-8-16(28-2)12-17(18)19/h3-9,12-13H,10-11,14H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.783 kcal/mol

Physical Properties
Molecular Weight: 394.427 g/mol	logS: -5.11592	SlogP: 2.8298	Reactive groups: 0

Topological Properties
Globularity: 0.0107659	Sterimol/B1: 2.37391	Sterimol/B2: 3.51474	Sterimol/B3: 6.83965
Sterimol/B4: 9.46372	Sterimol/L: 18.3662

Surface and Volume Properties
Accessible surface: 707.208	Positive charged surface: 492.661	Negative charged surface: 202.878	Volume: 375.75
Hydrophobic surface: 590.834	Hydrophilic surface: 116.374

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.