MMsINC Database Search


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

MMsINC code: MMs03113431

Type: Neutral
Formula: C₂₄H₂₆N₂O₅

SMILES:

o1nc(C)c(COc2cc(ccc2)C(OCC(=O)c2cc(n(CC=C)c2C)C)=O)c1C

InChI:

InChI=1/C24H26N2O5/c1-6-10-26-15(2)11-21(17(26)4)23(27)14-30-24(28)19-8-7-9-20(12-19)29-13-22-16(3)25-31-18(22)5/h6-9,11-12H,1,10,13-14H2,2-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.209 kcal/mol

Physical Properties
Molecular Weight: 422.481 g/mol	logS: -4.41751	SlogP: 5.04728	Reactive groups: 0

Topological Properties
Globularity: 0.0377346	Sterimol/B1: 2.33121	Sterimol/B2: 4.29075	Sterimol/B3: 4.81644
Sterimol/B4: 7.95422	Sterimol/L: 22.6971

Surface and Volume Properties
Accessible surface: 759.593	Positive charged surface: 434.079	Negative charged surface: 325.515	Volume: 413.75
Hydrophobic surface: 597.409	Hydrophilic surface: 162.184

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.