MMsINC Database Search


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MMsINC code: MMs02632442

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

O(C)c1ccc2c(cccc2)c1\C=N\NC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C20H18N2O3/c1-24-16-10-7-15(8-11-16)20(23)22-21-13-18-17-6-4-3-5-14(17)9-12-19(18)25-2/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)=132.606 kcal/mol

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

Topological Properties
Globularity: 0.00328792	Sterimol/B1: 2.37414	Sterimol/B2: 2.37865	Sterimol/B3: 4.16437
Sterimol/B4: 7.50896	Sterimol/L: 18.8599

Surface and Volume Properties
Accessible surface: 612.739	Positive charged surface: 396.719	Negative charged surface: 203.516	Volume: 322.625
Hydrophobic surface: 534.982	Hydrophilic surface: 77.757

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.