MMsINC Database Search


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MMsINC code: MMs01235142

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

O(CC)c1cc(ccc1O)\C=N\NC(=O)c1cc2c(cc1O)cccc2

InChI:

InChI=1/C20H18N2O4/c1-2-26-19-9-13(7-8-17(19)23)12-21-22-20(25)16-10-14-5-3-4-6-15(14)11-18(16)24/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)=119.117 kcal/mol

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

Topological Properties
Globularity: 0.00372545	Sterimol/B1: 2.36661	Sterimol/B2: 2.38684	Sterimol/B3: 2.55024
Sterimol/B4: 7.87563	Sterimol/L: 19.2589

Surface and Volume Properties
Accessible surface: 639.227	Positive charged surface: 386.948	Negative charged surface: 241.208	Volume: 329.125
Hydrophobic surface: 450.483	Hydrophilic surface: 188.744

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.