MMsINC Database Search


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

MMsINC code: MMs01504232

Type: Neutral
Formula: C₂₁H₂₀N₂O₄

SMILES:

o1c(nc(C(OCC(=O)NCCc2ccccc2)=O)c1C)-c1ccccc1

InChI:

InChI=1/C21H20N2O4/c1-15-19(23-20(27-15)17-10-6-3-7-11-17)21(25)26-14-18(24)22-13-12-16-8-4-2-5-9-16/h2-11H,12-14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8196 kcal/mol

Physical Properties
Molecular Weight: 364.401 g/mol	logS: -5.73505	SlogP: 3.16569	Reactive groups: 0

Topological Properties
Globularity: 0.0209068	Sterimol/B1: 1.969	Sterimol/B2: 3.6164	Sterimol/B3: 3.61925
Sterimol/B4: 9.73703	Sterimol/L: 20.8549

Surface and Volume Properties
Accessible surface: 695.156	Positive charged surface: 413.474	Negative charged surface: 281.683	Volume: 350.625
Hydrophobic surface: 579.998	Hydrophilic surface: 115.158

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.