MMsINC Database Search


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

MMsINC code: MMs01780366

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

OC(=O)CNC(=O)/C(/NC(=O)c1ccccc1)=C/C=C/c1ccccc1

InChI:

InChI=1/C20H18N2O4/c23-18(24)14-21-20(26)17(13-7-10-15-8-3-1-4-9-15)22-19(25)16-11-5-2-6-12-16/h1-13H,14H2,(H,21,26)(H,22,25)(H,23,24)/b10-7+,17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.316 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -4.85796	SlogP: 2.2145	Reactive groups: 0

Topological Properties
Globularity: 0.0392192	Sterimol/B1: 3.09605	Sterimol/B2: 3.29974	Sterimol/B3: 3.55353
Sterimol/B4: 10.9341	Sterimol/L: 16.7196

Surface and Volume Properties
Accessible surface: 637.104	Positive charged surface: 334.045	Negative charged surface: 303.059	Volume: 335.75
Hydrophobic surface: 462.052	Hydrophilic surface: 175.052

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

MMs01780367
IBS-ZINC01902518