MMsINC Database Search


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

MMsINC code: MMs00995958

Type: Neutral
Formula: C₂₂H₂₆N₂O₅

SMILES:

O1CCN(CC1)CCNC(=O)c1cc(OC)c(cc1OC)C(=O)c1ccccc1

InChI:

InChI=1/C22H26N2O5/c1-27-19-15-18(22(26)23-8-9-24-10-12-29-13-11-24)20(28-2)14-17(19)21(25)16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.818 kcal/mol

Physical Properties
Molecular Weight: 398.459 g/mol	logS: -3.89395	SlogP: 1.9968	Reactive groups: 0

Topological Properties
Globularity: 0.0476644	Sterimol/B1: 2.41979	Sterimol/B2: 2.47771	Sterimol/B3: 5.84498
Sterimol/B4: 9.4341	Sterimol/L: 20.0305

Surface and Volume Properties
Accessible surface: 705.329	Positive charged surface: 539.939	Negative charged surface: 165.391	Volume: 386.5
Hydrophobic surface: 613.685	Hydrophilic surface: 91.644

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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

MMs00995959
CHEMDIV-ZINC05356929