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MMsINC code: MMs01893833

Type: Ionized
Formula: C₂₁H₁₈N₃O₄-

SMILES:

O(C)c1ccc(cc1COc1ncccc1)\C=N\Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C21H19N3O4/c1-27-19-10-9-15(12-16(19)14-28-20-8-4-5-11-22-20)13-23-24-18-7-3-2-6-17(18)21(25)26/h2-13,24H,14H2,1H3,(H,25,26)/p-1/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3354 kcal/mol

Physical Properties
Molecular Weight: 376.392 g/mol	logS: -4.15854	SlogP: 2.7451	Reactive groups: 0

Topological Properties
Globularity: 0.00297477	Sterimol/B1: 1.969	Sterimol/B2: 2.3903	Sterimol/B3: 2.40393
Sterimol/B4: 10.6914	Sterimol/L: 20.0091

Surface and Volume Properties
Accessible surface: 674.01	Positive charged surface: 415.132	Negative charged surface: 258.878	Volume: 357.125
Hydrophobic surface: 544.878	Hydrophilic surface: 129.132

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01893832
IBS-ZINC04792834