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MMsINC code: MMs00959607

Type: Ionized
Formula: C₂₀H₁₈N₃O₅-

SMILES:

o1cccc1C(=O)N1CCN(CC1)C(=O)Cc1c2c([nH]c1C(=O)[O-])cccc2

InChI:

InChI=1/C20H19N3O5/c24-17(12-14-13-4-1-2-5-15(13)21-18(14)20(26)27)22-7-9-23(10-8-22)19(25)16-6-3-11-28-16/h1-6,11,21H,7-10,12H2,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9123 kcal/mol

Physical Properties
Molecular Weight: 380.38 g/mol	logS: -3.89405	SlogP: 0.65147	Reactive groups: 0

Topological Properties
Globularity: 0.0671878	Sterimol/B1: 2.45213	Sterimol/B2: 3.49106	Sterimol/B3: 3.80341
Sterimol/B4: 7.49741	Sterimol/L: 19.2015

Surface and Volume Properties
Accessible surface: 616.602	Positive charged surface: 355.689	Negative charged surface: 257.218	Volume: 344.625
Hydrophobic surface: 457.955	Hydrophilic surface: 158.647

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00959606
CHEMDIV-ZINC04876289