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MMsINC code: MMs01326225

Type: Ionized
Formula: C₂₄H₁₈N₃O₄-

SMILES:

O(C)c1ccc(cc1)-c1nn(cc1C(=O)Nc1ccc(cc1)C(=O)[O-])-c1ccccc1

InChI:

InChI=1/C24H19N3O4/c1-31-20-13-9-16(10-14-20)22-21(15-27(26-22)19-5-3-2-4-6-19)23(28)25-18-11-7-17(8-12-18)24(29)30/h2-15H,1H3,(H,25,28)(H,29,30)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7289 kcal/mol

Physical Properties
Molecular Weight: 412.425 g/mol	logS: -6.18419	SlogP: 3.1637	Reactive groups: 0

Topological Properties
Globularity: 0.028518	Sterimol/B1: 2.56146	Sterimol/B2: 2.56527	Sterimol/B3: 3.47219
Sterimol/B4: 13.787	Sterimol/L: 18.4386

Surface and Volume Properties
Accessible surface: 701.216	Positive charged surface: 366.949	Negative charged surface: 334.267	Volume: 389.375
Hydrophobic surface: 545.997	Hydrophilic surface: 155.219

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:

MMs01326224
ENAMINE-ZINC03243463