MMsINC Database Search


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

MMsINC code: MMs01283638

Type: Neutral
Formula: C₂₄H₂₆N₂O₅

SMILES:

o1nc(C)c(COc2ccc(cc2)C(OCC(=O)c2cc(n(CC=C)c2C)C)=O)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.43 kcal/mol

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

Topological Properties
Globularity: 0.0380884	Sterimol/B1: 3.00405	Sterimol/B2: 4.45044	Sterimol/B3: 4.60454
Sterimol/B4: 6.97865	Sterimol/L: 22.217

Surface and Volume Properties
Accessible surface: 760.342	Positive charged surface: 433.496	Negative charged surface: 326.846	Volume: 416.5
Hydrophobic surface: 599.068	Hydrophilic surface: 161.274

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.