MMsINC Database Search


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

MMsINC code: MMs03126253

Type: Neutral
Formula: C₂₀H₂₂N₂O₅

SMILES:

O1CCN(CC1)C(=O)c1ccccc1NC(=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H22N2O5/c1-25-17-8-7-14(13-18(17)26-2)19(23)21-16-6-4-3-5-15(16)20(24)22-9-11-27-12-10-22/h3-8,13H,9-12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.653 kcal/mol

Physical Properties
Molecular Weight: 370.405 g/mol	logS: -3.78725	SlogP: 2.4285	Reactive groups: 0

Topological Properties
Globularity: 0.0468872	Sterimol/B1: 2.26302	Sterimol/B2: 3.55437	Sterimol/B3: 4.05679
Sterimol/B4: 9.78293	Sterimol/L: 15.489

Surface and Volume Properties
Accessible surface: 626.035	Positive charged surface: 462.306	Negative charged surface: 163.73	Volume: 346.375
Hydrophobic surface: 544.724	Hydrophilic surface: 81.311

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.