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MMsINC code: MMs00558248

Type: Tautomer
Formula: C₂₀H₂₀N₂O₃

SMILES:

O=C1/C(=C(/O)\c2ccccc2)/C(N(CC(N)C)C1=O)c1ccccc1

InChI:

InChI=1/C20H20N2O3/c1-13(21)12-22-17(14-8-4-2-5-9-14)16(19(24)20(22)25)18(23)15-10-6-3-7-11-15/h2-11,13,17,23H,12,21H2,1H3/b18-16-/t13-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.169 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -3.88117	SlogP: 2.551	Reactive groups: 1

Topological Properties
Globularity: 0.221822	Sterimol/B1: 3.79771	Sterimol/B2: 4.6128	Sterimol/B3: 5.40714
Sterimol/B4: 6.40081	Sterimol/L: 13.4484

Surface and Volume Properties
Accessible surface: 529.862	Positive charged surface: 339.531	Negative charged surface: 190.331	Volume: 324.375
Hydrophobic surface: 375.92	Hydrophilic surface: 153.942

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs00558245
CHEMBLOCK-ZINC04576437