MMsINC Database Search


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

MMsINC code: MMs01883327

Type: Neutral
Formula: C₂₂H₁₉N₃O₄

SMILES:

o1nc(nc1-c1ccccc1OC)-c1ccc(nc1OC)-c1ccc(OC)cc1

InChI:

InChI=1/C22H19N3O4/c1-26-15-10-8-14(9-11-15)18-13-12-17(21(23-18)28-3)20-24-22(29-25-20)16-6-4-5-7-19(16)27-2/h4-13H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.11 kcal/mol

Physical Properties
Molecular Weight: 389.411 g/mol	logS: -7.63701	SlogP: 4.4914	Reactive groups: 0

Topological Properties
Globularity: 0.00323804	Sterimol/B1: 2.38016	Sterimol/B2: 2.38551	Sterimol/B3: 4.10351
Sterimol/B4: 7.49337	Sterimol/L: 21.2279

Surface and Volume Properties
Accessible surface: 679.975	Positive charged surface: 463.275	Negative charged surface: 211.164	Volume: 365.5
Hydrophobic surface: 598.508	Hydrophilic surface: 81.467

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.