MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

ENAMINE-ZINC05658023

MMsINC code: MMs01631165

Type: Ionized
Formula: C₂₅H₁₉N₂O₄-

SMILES:

O=C/1N(C(=O)c2c(cccc2)\C\1=C\Nc1ccccc1C(=O)[O-])c1cc(C)c(cc1
)C

InChI:

InChI=1/C25H20N2O4/c1-15-11-12-17(13-16(15)2)27-23(28)19-8-4-3-7-18(19)21(24(27)29)14-26-22-10-6-5-9-20(22)25(30)31/h3-14,26H,1-2H3,(H,30,31)/p-1/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.251 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 411.437 g/mol	logS: -6.80924	SlogP: 3.30694	Reactive groups: 0

Topological Properties
Globularity: 0.014915	Sterimol/B1: 2.75847	Sterimol/B2: 3.17263	Sterimol/B3: 3.51802
Sterimol/B4: 9.50973	Sterimol/L: 17.9635

Surface and Volume Properties
Accessible surface: 668.434	Positive charged surface: 339.848	Negative charged surface: 328.586	Volume: 388.75
Hydrophobic surface: 544.177	Hydrophilic surface: 124.257

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01631163
ENAMINE-ZINC05658023