MMsINC Database Search


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

MMsINC code: MMs00994978

Type: Neutral
Formula: C₂₂H₁₈N₂O₅

SMILES:

o1c2c(nc1-c1cc(NC(=O)c3cc(OC)cc(OC)c3)ccc1O)cccc2

InChI:

InChI=1/C22H18N2O5/c1-27-15-9-13(10-16(12-15)28-2)21(26)23-14-7-8-19(25)17(11-14)22-24-18-5-3-4-6-20(18)29-22/h3-12,25H,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.505 kcal/mol

Physical Properties
Molecular Weight: 390.395 g/mol	logS: -6.40935	SlogP: 4.4699	Reactive groups: 0

Topological Properties
Globularity: 0.020062	Sterimol/B1: 2.10822	Sterimol/B2: 2.63009	Sterimol/B3: 4.12516
Sterimol/B4: 9.31314	Sterimol/L: 19.2089

Surface and Volume Properties
Accessible surface: 667.563	Positive charged surface: 442.651	Negative charged surface: 224.912	Volume: 358.25
Hydrophobic surface: 534.47	Hydrophilic surface: 133.093

Pharmacophoric Properties
Hydrogen bond donors: 2	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.