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MMsINC code: MMs01583126

Type: Tautomer
Formula: C₂₄H₂₀N₂O₃

SMILES:

O(C)c1ccc(OC)cc1\C=C(\C(=O)c1ccccc1)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C24H20N2O3/c1-28-18-12-13-22(29-2)17(14-18)15-19(23(27)16-8-4-3-5-9-16)24-25-20-10-6-7-11-21(20)26-24/h3-15H,1-2H3,(H,25,26)/b19-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.372 kcal/mol

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

Topological Properties
Globularity: 0.157225	Sterimol/B1: 3.76076	Sterimol/B2: 5.04535	Sterimol/B3: 6.61425
Sterimol/B4: 7.71166	Sterimol/L: 15.7855

Surface and Volume Properties
Accessible surface: 659.83	Positive charged surface: 414.345	Negative charged surface: 245.484	Volume: 372.875
Hydrophobic surface: 591.917	Hydrophilic surface: 67.913

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

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Parent related molecule:

MMs01583125
ENAMINE-ZINC05071896