MMsINC Database Search


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MMsINC code: MMs03429628

Type: Neutral
Formula: C₂₂H₂₀N₂O₃

SMILES:

O(C)c1cc(ccc1O)/C(=N/NC(=O)c1ccc(cc1)-c1ccccc1)/C

InChI:

InChI=1/C22H20N2O3/c1-15(19-12-13-20(25)21(14-19)27-2)23-24-22(26)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-14,25H,1-2H3,(H,24,26)/b23-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.439 kcal/mol

Physical Properties
Molecular Weight: 360.413 g/mol	logS: -5.95912	SlogP: 4.2218	Reactive groups: 0

Topological Properties
Globularity: 0.0249457	Sterimol/B1: 2.89582	Sterimol/B2: 3.19949	Sterimol/B3: 3.75167
Sterimol/B4: 8.06217	Sterimol/L: 18.4686

Surface and Volume Properties
Accessible surface: 636.1	Positive charged surface: 366.337	Negative charged surface: 259.542	Volume: 350.75
Hydrophobic surface: 515.27	Hydrophilic surface: 120.83

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

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Ions/Tautomers related molecules: no related molecules available.