MMsINC Database Search


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MMsINC code: MMs03297769

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

O(C)c1cc(OC)ccc1\C=N\NC(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H18N2O3/c1-24-16-11-10-15(19(12-16)25-2)13-21-22-20(23)18-9-5-7-14-6-3-4-8-17(14)18/h3-13H,1-2H3,(H,22,23)/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.099 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -5.51679	SlogP: 3.6209	Reactive groups: 0

Topological Properties
Globularity: 0.00354762	Sterimol/B1: 2.40442	Sterimol/B2: 2.60995	Sterimol/B3: 4.94189
Sterimol/B4: 5.12722	Sterimol/L: 19.5232

Surface and Volume Properties
Accessible surface: 609.932	Positive charged surface: 404.264	Negative charged surface: 193.482	Volume: 321.75
Hydrophobic surface: 539.823	Hydrophilic surface: 70.109

Pharmacophoric Properties
Hydrogen bond donors: 1	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.