MMsINC Database Search


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

MMsINC code: MMs01800784

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

o1nc(nc1-c1ccccc1C(=O)NCCOC)-c1ccccc1C

InChI:

InChI=1/C19H19N3O3/c1-13-7-3-4-8-14(13)17-21-19(25-22-17)16-10-6-5-9-15(16)18(23)20-11-12-24-2/h3-10H,11-12H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.34 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -6.80026	SlogP: 3.08822	Reactive groups: 0

Topological Properties
Globularity: 0.061961	Sterimol/B1: 2.39574	Sterimol/B2: 2.77091	Sterimol/B3: 5.74377
Sterimol/B4: 8.82255	Sterimol/L: 17.7001

Surface and Volume Properties
Accessible surface: 620.702	Positive charged surface: 413.699	Negative charged surface: 207.003	Volume: 324.5
Hydrophobic surface: 559.236	Hydrophilic surface: 61.466

Pharmacophoric Properties
Hydrogen bond donors: 1	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.