MMsINC Database Search


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

MMsINC code: MMs00772391

Type: Neutral
Formula: C₂₃H₂₀N₂O₄

SMILES:

OC(=O)c1ccccc1C(=O)Nc1ccc(cc1)C(=O)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C23H20N2O4/c1-14-11-15(2)13-18(12-14)25-21(26)16-7-9-17(10-8-16)24-22(27)19-5-3-4-6-20(19)23(28)29/h3-13H,1-2H3,(H,24,27)(H,25,26)(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.743 kcal/mol

Physical Properties
Molecular Weight: 388.423 g/mol	logS: -6.2421	SlogP: 4.50624	Reactive groups: 0

Topological Properties
Globularity: 0.0340286	Sterimol/B1: 2.45286	Sterimol/B2: 3.33725	Sterimol/B3: 4.21082
Sterimol/B4: 6.94988	Sterimol/L: 21.0659

Surface and Volume Properties
Accessible surface: 685.122	Positive charged surface: 391.758	Negative charged surface: 293.364	Volume: 369
Hydrophobic surface: 534.964	Hydrophilic surface: 150.158

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00772392
CHEMBRIDGE-ZINC04593103