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ASINEX-ZINC00639817

MMsINC code: MMs00144595

Type: Ionized
Formula: C₁₉H₁₈N₃O₄-

SMILES:

O=C1Nc2cc(C)c(cc2NC1CC(=O)Nc1cc(ccc1)C(=O)[O-])C

InChI:

InChI=1/C19H19N3O4/c1-10-6-14-15(7-11(10)2)22-18(24)16(21-14)9-17(23)20-13-5-3-4-12(8-13)19(25)26/h3-8,16,21H,9H2,1-2H3,(H,20,23)(H,22,24)(H,25,26)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.449 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 352.37 g/mol	logS: -4.58831	SlogP: 1.42834	Reactive groups: 0

Topological Properties
Globularity: 0.0530432	Sterimol/B1: 2.27292	Sterimol/B2: 3.37542	Sterimol/B3: 4.43008
Sterimol/B4: 8.18069	Sterimol/L: 18.1511

Surface and Volume Properties
Accessible surface: 608.879	Positive charged surface: 336.797	Negative charged surface: 272.082	Volume: 327.75
Hydrophobic surface: 400.456	Hydrophilic surface: 208.423

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00144594
ASINEX-ZINC00639817