MMsINC Database Search


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

MMsINC code: MMs00907086

Type: Neutral
Formula: C₂₁H₂₂N₂O₅

SMILES:

O1CCCOC12c1c(N(CC(=O)Nc3ccc(OCC)cc3)C2=O)cccc1

InChI:

InChI=1/C21H22N2O5/c1-2-26-16-10-8-15(9-11-16)22-19(24)14-23-18-7-4-3-6-17(18)21(20(23)25)27-12-5-13-28-21/h3-4,6-11H,2,5,12-14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.844 kcal/mol

Physical Properties
Molecular Weight: 382.416 g/mol	logS: -4.66925	SlogP: 2.9718	Reactive groups: 0

Topological Properties
Globularity: 0.0745616	Sterimol/B1: 2.64546	Sterimol/B2: 4.52483	Sterimol/B3: 5.45083
Sterimol/B4: 7.06561	Sterimol/L: 18.7606

Surface and Volume Properties
Accessible surface: 650.677	Positive charged surface: 439.856	Negative charged surface: 210.821	Volume: 356.25
Hydrophobic surface: 544.829	Hydrophilic surface: 105.848

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.