MMsINC Database Search


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MMsINC code: MMs00794894

Type: Neutral
Formula: C₂₂H₁₆N₂O₃

SMILES:

Oc1cc(O)ccc1\C=C\C1=Nc2c(cccc2)C(=O)N1c1ccccc1

InChI:

InChI=1/C22H16N2O3/c25-17-12-10-15(20(26)14-17)11-13-21-23-19-9-5-4-8-18(19)22(27)24(21)16-6-2-1-3-7-16/h1-14,25-26H/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.753 kcal/mol

Physical Properties
Molecular Weight: 356.381 g/mol	logS: -5.45914	SlogP: 4.5016	Reactive groups: 0

Topological Properties
Globularity: 0.0475019	Sterimol/B1: 2.43224	Sterimol/B2: 3.61256	Sterimol/B3: 3.68861
Sterimol/B4: 10.0069	Sterimol/L: 16.796

Surface and Volume Properties
Accessible surface: 606.685	Positive charged surface: 338.143	Negative charged surface: 268.542	Volume: 337
Hydrophobic surface: 469.511	Hydrophilic surface: 137.174

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.