MMsINC Database Search


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

MMsINC code: MMs01941593

Type: Neutral
Formula: C₁₉H₁₉N₃O₄

SMILES:

O(C)c1cc(ccc1OC)-c1cnc(nc1-c1ccc(OC)cc1O)N

InChI:

InChI=1/C19H19N3O4/c1-24-12-5-6-13(15(23)9-12)18-14(10-21-19(20)22-18)11-4-7-16(25-2)17(8-11)26-3/h4-10,23H,1-3H3,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4962 kcal/mol

Physical Properties
Molecular Weight: 353.378 g/mol	logS: -5.22111	SlogP: 3.1242	Reactive groups: 0

Topological Properties
Globularity: 0.212023	Sterimol/B1: 2.5132	Sterimol/B2: 2.70889	Sterimol/B3: 5.67739
Sterimol/B4: 10.6579	Sterimol/L: 14.6409

Surface and Volume Properties
Accessible surface: 593.06	Positive charged surface: 466.764	Negative charged surface: 121.576	Volume: 330.25
Hydrophobic surface: 421.486	Hydrophilic surface: 171.574

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.