MMsINC Database Search


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MMsINC code: MMs02729727

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

O(CC)c1ccc(cc1O)\C=N\NC(=O)c1cc2c(cc1O)cccc2

InChI:

InChI=1/C20H18N2O4/c1-2-26-19-8-7-13(9-18(19)24)12-21-22-20(25)16-10-14-5-3-4-6-15(14)11-17(16)23/h3-12,23-24H,2H2,1H3,(H,22,25)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.769 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -5.06972	SlogP: 3.4136	Reactive groups: 0

Topological Properties
Globularity: 0.00316096	Sterimol/B1: 2.4006	Sterimol/B2: 2.41062	Sterimol/B3: 4.16493
Sterimol/B4: 5.5731	Sterimol/L: 21.2866

Surface and Volume Properties
Accessible surface: 637	Positive charged surface: 387.525	Negative charged surface: 238.404	Volume: 329.625
Hydrophobic surface: 447.209	Hydrophilic surface: 189.791

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.