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PUBCHEM-ZINC05409264

MMsINC code: MMs03260071

Type: Ionized
Formula: C₂₄H₁₈N₃O₄-

SMILES:

O=C(c1cc2[nH]c(nc2cc1)-c1ccc(NC(=O)CCC(=O)[O-])cc1)c1ccccc1

InChI:

InChI=1/C24H19N3O4/c28-21(12-13-22(29)30)25-18-9-6-16(7-10-18)24-26-19-11-8-17(14-20(19)27-24)23(31)15-4-2-1-3-5-15/h1-11,14H,12-13H2,(H,25,28)(H,26,27)(H,29,30)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8138 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 412.425 g/mol	logS: -6.78527	SlogP: 2.9295	Reactive groups: 0

Topological Properties
Globularity: 0.0138654	Sterimol/B1: 2.4242	Sterimol/B2: 3.12292	Sterimol/B3: 3.74025
Sterimol/B4: 8.03386	Sterimol/L: 23.9377

Surface and Volume Properties
Accessible surface: 709.021	Positive charged surface: 377.062	Negative charged surface: 331.958	Volume: 385.25
Hydrophobic surface: 496.975	Hydrophilic surface: 212.046

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs03260070
PUBCHEM-ZINC05409264