MMsINC Database Search


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

MMsINC code: MMs00658462

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O(CC(=O)Nc1ccccc1OC)c1ccccc1C(=O)Nc1ccccc1

InChI:

InChI=1/C22H20N2O4/c1-27-20-14-8-6-12-18(20)24-21(25)15-28-19-13-7-5-11-17(19)22(26)23-16-9-3-2-4-10-16/h2-14H,15H2,1H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.459 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -5.45206	SlogP: 3.965	Reactive groups: 0

Topological Properties
Globularity: 0.0223939	Sterimol/B1: 2.26123	Sterimol/B2: 4.00002	Sterimol/B3: 6.4335
Sterimol/B4: 6.9439	Sterimol/L: 18.1232

Surface and Volume Properties
Accessible surface: 667.127	Positive charged surface: 421.639	Negative charged surface: 245.488	Volume: 360.625
Hydrophobic surface: 591.238	Hydrophilic surface: 75.889

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.