MMsINC Database Search


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

MMsINC code: MMs00180348

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O1c2cc(ccc2OC1)-c1n(C)c(nc1)NCc1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6103 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -4.44987	SlogP: 4.0621	Reactive groups: 0

Topological Properties
Globularity: 0.0353608	Sterimol/B1: 3.01917	Sterimol/B2: 3.06577	Sterimol/B3: 4.16909
Sterimol/B4: 5.93309	Sterimol/L: 19.8281

Surface and Volume Properties
Accessible surface: 604.869	Positive charged surface: 441.814	Negative charged surface: 163.055	Volume: 321.625
Hydrophobic surface: 497.866	Hydrophilic surface: 107.003

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.