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MMsINC code: MMs00295316

Type: Neutral
Formula: C₂₂H₁₆N₂O₂

SMILES:

Oc1ccc(cc1)\C=C(\C(=O)c1ccccc1)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H16N2O2/c25-17-12-10-15(11-13-17)14-18(21(26)16-6-2-1-3-7-16)22-23-19-8-4-5-9-20(19)24-22/h1-14,25H,(H,23,24)/b18-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.288 kcal/mol

Physical Properties
Molecular Weight: 340.382 g/mol	logS: -5.63057	SlogP: 4.692	Reactive groups: 1

Topological Properties
Globularity: 0.066699	Sterimol/B1: 2.44788	Sterimol/B2: 3.09532	Sterimol/B3: 4.70821
Sterimol/B4: 9.42834	Sterimol/L: 16.6017

Surface and Volume Properties
Accessible surface: 595.58	Positive charged surface: 321.851	Negative charged surface: 273.729	Volume: 328.375
Hydrophobic surface: 489.628	Hydrophilic surface: 105.952

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00295317
ASINEX-ZINC03998285