MMsINC Database Search


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

MMsINC code: MMs03210026

Type: Ionized
Formula: C₂₂H₁₆N₃O₃-

SMILES:

O=C([O-])c1ccc(Nc2c3c(nc4c2cccc4)cc(NC(=O)C)cc3)cc1

InChI:

InChI=1/C22H17N3O3/c1-13(26)23-16-10-11-18-20(12-16)25-19-5-3-2-4-17(19)21(18)24-15-8-6-14(7-9-15)22(27)28/h2-12H,1H3,(H,23,26)(H,24,25)(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9482 kcal/mol

Physical Properties
Molecular Weight: 370.388 g/mol	logS: -5.87972	SlogP: 3.4535	Reactive groups: 0

Topological Properties
Globularity: 0.0635662	Sterimol/B1: 3.39514	Sterimol/B2: 3.88736	Sterimol/B3: 4.3452
Sterimol/B4: 8.33217	Sterimol/L: 18.4698

Surface and Volume Properties
Accessible surface: 624.825	Positive charged surface: 321.874	Negative charged surface: 296.124	Volume: 347.25
Hydrophobic surface: 444.16	Hydrophilic surface: 180.665

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03210025
PUBCHEM-ZINC05138011