MMsINC Database Search


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

MMsINC code: MMs00585898

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

o1c(nnc1-c1ccccc1)-c1cc(NC(=O)CC(C)C)ccc1

InChI:

InChI=1/C19H19N3O2/c1-13(2)11-17(23)20-16-10-6-9-15(12-16)19-22-21-18(24-19)14-7-4-3-5-8-14/h3-10,12-13H,11H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9471 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -7.47923	SlogP: 4.3882	Reactive groups: 0

Topological Properties
Globularity: 0.0105405	Sterimol/B1: 2.46314	Sterimol/B2: 2.54479	Sterimol/B3: 3.23281
Sterimol/B4: 8.68388	Sterimol/L: 19.0315

Surface and Volume Properties
Accessible surface: 606.177	Positive charged surface: 357.907	Negative charged surface: 248.27	Volume: 317.375
Hydrophobic surface: 463.232	Hydrophilic surface: 142.945

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.