MMsINC Database Search


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

MMsINC code: MMs02122023

Type: Neutral
Formula: C₂₂H₂₀N₂O₃

SMILES:

O1c2c(OC1)cc1ncc(\C(=N/OCc3ccccc3)\C3CC3)c(c1c2)C

InChI:

InChI=1/C22H20N2O3/c1-14-17-9-20-21(26-13-25-20)10-19(17)23-11-18(14)22(16-7-8-16)24-27-12-15-5-3-2-4-6-15/h2-6,9-11,16H,7-8,12-13H2,1H3/b24-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.887 kcal/mol

Physical Properties
Molecular Weight: 360.413 g/mol	logS: -5.01166	SlogP: 4.86922	Reactive groups: 0

Topological Properties
Globularity: 0.0360749	Sterimol/B1: 2.54196	Sterimol/B2: 3.31215	Sterimol/B3: 3.98586
Sterimol/B4: 7.4464	Sterimol/L: 19.646

Surface and Volume Properties
Accessible surface: 625.946	Positive charged surface: 409.485	Negative charged surface: 210.954	Volume: 348.5
Hydrophobic surface: 509.302	Hydrophilic surface: 116.644

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: 0	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.