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MMsINC code: MMs01559038

Type: Tautomer
Formula: C₂₄H₂₀N₂O₃

SMILES:

O(C)c1ccc(cc1)C(=O)\C(=C\c1ccc(OC)cc1)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C24H20N2O3/c1-28-18-11-7-16(8-12-18)15-20(23(27)17-9-13-19(29-2)14-10-17)24-25-21-5-3-4-6-22(21)26-24/h3-15H,1-2H3,(H,25,26)/b20-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.929 kcal/mol

Physical Properties
Molecular Weight: 384.435 g/mol	logS: -6.09328	SlogP: 5.0036	Reactive groups: 1

Topological Properties
Globularity: 0.165792	Sterimol/B1: 3.05878	Sterimol/B2: 3.52968	Sterimol/B3: 6.14709
Sterimol/B4: 8.69155	Sterimol/L: 17.5884

Surface and Volume Properties
Accessible surface: 668.41	Positive charged surface: 422.896	Negative charged surface: 245.514	Volume: 371.75
Hydrophobic surface: 590.511	Hydrophilic surface: 77.899

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01559037
ENAMINE-ZINC04864465