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IBS-ZINC05451976

MMsINC code: MMs01948716

Type: Ionized
Formula: C₂₁H₁₈N₃O₅-

SMILES:

O=C\1N(c2ccccc2C)C(=O)NC(=O)/C/1=C(/Nc1ccc(cc1)C(=O)[O-])\CC

InChI:

InChI=1/C21H19N3O5/c1-3-15(22-14-10-8-13(9-11-14)20(27)28)17-18(25)23-21(29)24(19(17)26)16-7-5-4-6-12(16)2/h4-11,22H,3H2,1-2H3,(H,27,28)(H,23,25,29)/p-1/b17-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1794 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 392.391 g/mol	logS: -5.01687	SlogP: 1.71752	Reactive groups: 0

Topological Properties
Globularity: 0.0958556	Sterimol/B1: 2.41567	Sterimol/B2: 3.23361	Sterimol/B3: 4.9709
Sterimol/B4: 7.07205	Sterimol/L: 19.0764

Surface and Volume Properties
Accessible surface: 632.226	Positive charged surface: 335.067	Negative charged surface: 297.159	Volume: 358.125
Hydrophobic surface: 408.959	Hydrophilic surface: 223.267

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01948715
IBS-ZINC05451976