MMsINC Database Search


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

MMsINC code: MMs00149044

Type: Neutral
Formula: C₂₃H₁₈N₂O₅

SMILES:

O1C(=Nc2c(cccc2)C1=O)c1cc(NC(=O)COc2ccc(OC)cc2)ccc1

InChI:

InChI=1/C23H18N2O5/c1-28-17-9-11-18(12-10-17)29-14-21(26)24-16-6-4-5-15(13-16)22-25-20-8-3-2-7-19(20)23(27)30-22/h2-13H,14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.611 kcal/mol

Physical Properties
Molecular Weight: 402.406 g/mol	logS: -6.61235	SlogP: 3.9614	Reactive groups: 0

Topological Properties
Globularity: 0.00974756	Sterimol/B1: 2.49659	Sterimol/B2: 3.65339	Sterimol/B3: 4.62045
Sterimol/B4: 7.11934	Sterimol/L: 22.4806

Surface and Volume Properties
Accessible surface: 693.37	Positive charged surface: 419.524	Negative charged surface: 273.846	Volume: 370.125
Hydrophobic surface: 560.93	Hydrophilic surface: 132.44

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.