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MMsINC code: MMs01989540

Type: Ionized
Formula: C₂₀H₁₉N₂O₄-

SMILES:

O=C(N1CCN(CC1)C(=O)c1cc(ccc1)C)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C20H20N2O4/c1-14-5-4-6-15(13-14)18(23)21-9-11-22(12-10-21)19(24)16-7-2-3-8-17(16)20(25)26/h2-8,13H,9-12H2,1H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2261 kcal/mol

Physical Properties
Molecular Weight: 351.382 g/mol	logS: -4.11211	SlogP: 0.95672	Reactive groups: 0

Topological Properties
Globularity: 0.0657895	Sterimol/B1: 3.22345	Sterimol/B2: 4.04717	Sterimol/B3: 4.14601
Sterimol/B4: 6.46198	Sterimol/L: 17.3669

Surface and Volume Properties
Accessible surface: 595.351	Positive charged surface: 347.701	Negative charged surface: 247.65	Volume: 334.625
Hydrophobic surface: 467.859	Hydrophilic surface: 127.492

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs01989539
IFLAB-ZINC02456271