MMsINC Database Search


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

MMsINC code: MMs00723434

Type: Neutral
Formula: C₂₂H₁₈N₂O₄

SMILES:

OC(=O)c1ccccc1NC(=O)c1cc(NC(=O)c2ccccc2C)ccc1

InChI:

InChI=1/C22H18N2O4/c1-14-7-2-3-10-17(14)21(26)23-16-9-6-8-15(13-16)20(25)24-19-12-5-4-11-18(19)22(27)28/h2-13H,1H3,(H,23,26)(H,24,25)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.04 kcal/mol

Physical Properties
Molecular Weight: 374.396 g/mol	logS: -5.76818	SlogP: 4.19782	Reactive groups: 0

Topological Properties
Globularity: 0.0143739	Sterimol/B1: 2.5881	Sterimol/B2: 2.83546	Sterimol/B3: 3.05589
Sterimol/B4: 8.32867	Sterimol/L: 18.852

Surface and Volume Properties
Accessible surface: 636.002	Positive charged surface: 353.715	Negative charged surface: 282.287	Volume: 351.25
Hydrophobic surface: 496.421	Hydrophilic surface: 139.581

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

MMs00723435
CHEMBRIDGE-ZINC02838252