MMsINC Database Search


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

MMsINC code: MMs02639035

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

o1c(nnc1-c1cc(C(OCC)=O)c(nc1C)C)-c1ccccc1C

InChI:

InChI=1/C19H19N3O3/c1-5-24-19(23)16-10-15(12(3)20-13(16)4)18-22-21-17(25-18)14-9-7-6-8-11(14)2/h6-10H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.632 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -6.58907	SlogP: 3.90056	Reactive groups: 0

Topological Properties
Globularity: 0.0110156	Sterimol/B1: 2.28125	Sterimol/B2: 2.44008	Sterimol/B3: 2.6479
Sterimol/B4: 10.4894	Sterimol/L: 15.5889

Surface and Volume Properties
Accessible surface: 609.843	Positive charged surface: 396.531	Negative charged surface: 213.312	Volume: 323.875
Hydrophobic surface: 513.434	Hydrophilic surface: 96.409

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.