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MMsINC code: MMs00643377

Type: Neutral
Formula: C₂₂H₂₀N₂O₃

SMILES:

o1cccc1C(=O)NCCc1c2cc(OCc3ccccc3)ccc2[nH]c1

InChI:

InChI=1/C22H20N2O3/c25-22(21-7-4-12-26-21)23-11-10-17-14-24-20-9-8-18(13-19(17)20)27-15-16-5-2-1-3-6-16/h1-9,12-14,24H,10-11,15H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7738 kcal/mol

Physical Properties
Molecular Weight: 360.413 g/mol	logS: -5.22013	SlogP: 4.57877	Reactive groups: 0

Topological Properties
Globularity: 0.0522386	Sterimol/B1: 2.44495	Sterimol/B2: 3.49897	Sterimol/B3: 3.84471
Sterimol/B4: 10.3057	Sterimol/L: 17.8219

Surface and Volume Properties
Accessible surface: 668.792	Positive charged surface: 377.788	Negative charged surface: 286.726	Volume: 353.625
Hydrophobic surface: 553.263	Hydrophilic surface: 115.529

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.