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MMsINC code: MMs01426144

Type: Tautomer
Formula: C₂₀H₂₂N₂O₃

SMILES:

O=C(NC(C)C)C\C(=C(\O)/c1ccccc1)\C(=O)Nc1ccccc1

InChI:

InChI=1/C20H22N2O3/c1-14(2)21-18(23)13-17(19(24)15-9-5-3-6-10-15)20(25)22-16-11-7-4-8-12-16/h3-12,14,24H,13H2,1-2H3,(H,21,23)(H,22,25)/b19-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7254 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.25327	SlogP: 3.5091	Reactive groups: 0

Topological Properties
Globularity: 0.111396	Sterimol/B1: 3.5908	Sterimol/B2: 3.67848	Sterimol/B3: 5.79002
Sterimol/B4: 6.94284	Sterimol/L: 14.6911

Surface and Volume Properties
Accessible surface: 631.787	Positive charged surface: 399.693	Negative charged surface: 232.095	Volume: 335.75
Hydrophobic surface: 511.476	Hydrophilic surface: 120.311

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01426141
ENAMINE-ZINC03411529