MMsINC Database Search


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

MMsINC code: MMs00994222

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

o1c2c(c(C(=O)Nc3ccccc3C)c1C)c(CN1CCOCC1)c(O)cc2

InChI:

InChI=1/C22H24N2O4/c1-14-5-3-4-6-17(14)23-22(26)20-15(2)28-19-8-7-18(25)16(21(19)20)13-24-9-11-27-12-10-24/h3-8,25H,9-13H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.843 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -5.07504	SlogP: 4.10614	Reactive groups: 0

Topological Properties
Globularity: 0.260277	Sterimol/B1: 2.21533	Sterimol/B2: 5.8122	Sterimol/B3: 6.32649
Sterimol/B4: 6.63037	Sterimol/L: 14.1995

Surface and Volume Properties
Accessible surface: 604.729	Positive charged surface: 395.047	Negative charged surface: 205.319	Volume: 366.75
Hydrophobic surface: 533.322	Hydrophilic surface: 71.407

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00994223
CHEMDIV-ZINC05182662