MMsINC Database Search


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MMsINC code: MMs00804934

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O1CCOc2c1cc(cc2)-c1nn(cc1\C=C/C(OCC)=O)-c1ccccc1

InChI:

InChI=1/C22H20N2O4/c1-2-26-21(25)11-9-17-15-24(18-6-4-3-5-7-18)23-22(17)16-8-10-19-20(14-16)28-13-12-27-19/h3-11,14-15H,2,12-13H2,1H3/b11-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.378 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -5.39833	SlogP: 3.8868	Reactive groups: 0

Topological Properties
Globularity: 0.0415976	Sterimol/B1: 2.43889	Sterimol/B2: 2.45919	Sterimol/B3: 4.42722
Sterimol/B4: 11.0594	Sterimol/L: 17.1906

Surface and Volume Properties
Accessible surface: 660.625	Positive charged surface: 421.675	Negative charged surface: 238.949	Volume: 359
Hydrophobic surface: 570.768	Hydrophilic surface: 89.857

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.