MMsINC Database Search


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

PUBCHEM-ZINC04711203

MMsINC code: MMs03162010

Type: Ionized
Formula: C₂₂H₁₈N₃O₄-

SMILES:

O(CC)c1cc(NC(=O)\C(=C/c2c3c(n(c2)CC(=O)[O-])cccc3)\C#N)ccc1

InChI:

InChI=1/C22H19N3O4/c1-2-29-18-7-5-6-17(11-18)24-22(28)15(12-23)10-16-13-25(14-21(26)27)20-9-4-3-8-19(16)20/h3-11,13H,2,14H2,1H3,(H,24,28)(H,26,27)/p-1/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5424 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 388.403 g/mol	logS: -5.06544	SlogP: 2.60198	Reactive groups: 0

Topological Properties
Globularity: 0.0201608	Sterimol/B1: 2.74064	Sterimol/B2: 3.3294	Sterimol/B3: 3.6381
Sterimol/B4: 7.51692	Sterimol/L: 19.7227

Surface and Volume Properties
Accessible surface: 672.298	Positive charged surface: 351.465	Negative charged surface: 314.756	Volume: 368.5
Hydrophobic surface: 464.253	Hydrophilic surface: 208.045

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:

MMs03162009
PUBCHEM-ZINC04711203