MMsINC Database Search


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

MMsINC code: MMs01493363

Type: Neutral
Formula: C₂₂H₁₈N₂O₅

SMILES:

O(C)c1cc2c(cc1C(OCC(=O)N1CC(=O)Nc3c1cccc3)=O)cccc2

InChI:

InChI=1/C22H18N2O5/c1-28-19-11-15-7-3-2-6-14(15)10-16(19)22(27)29-13-21(26)24-12-20(25)23-17-8-4-5-9-18(17)24/h2-11H,12-13H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.493 kcal/mol

Physical Properties
Molecular Weight: 390.395 g/mol	logS: -5.93624	SlogP: 2.9905	Reactive groups: 0

Topological Properties
Globularity: 0.0134477	Sterimol/B1: 2.54375	Sterimol/B2: 2.63624	Sterimol/B3: 3.01479
Sterimol/B4: 9.37748	Sterimol/L: 18.2577

Surface and Volume Properties
Accessible surface: 649.747	Positive charged surface: 392.187	Negative charged surface: 246.489	Volume: 354.25
Hydrophobic surface: 509.073	Hydrophilic surface: 140.674

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.