MMsINC Database Search


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

MMsINC code: MMs03005498

Type: Neutral
Formula: C₂₂H₁₉N₃O₄

SMILES:

Oc1cc(O)ccc1-c1nn(cc1-c1nc2c(cc1)cccc2)CC(OCC)=O

InChI:

InChI=1/C22H19N3O4/c1-2-29-21(28)13-25-12-17(19-10-7-14-5-3-4-6-18(14)23-19)22(24-25)16-9-8-15(26)11-20(16)27/h3-12,26-27H,2,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.091 kcal/mol

Physical Properties
Molecular Weight: 389.411 g/mol	logS: -5.10531	SlogP: 4.006	Reactive groups: 1

Topological Properties
Globularity: 0.0823518	Sterimol/B1: 3.46974	Sterimol/B2: 4.39299	Sterimol/B3: 4.43615
Sterimol/B4: 7.67318	Sterimol/L: 18.5901

Surface and Volume Properties
Accessible surface: 667.327	Positive charged surface: 422.154	Negative charged surface: 240.238	Volume: 366.375
Hydrophobic surface: 483.631	Hydrophilic surface: 183.696

Pharmacophoric Properties
Hydrogen bond donors: 2	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.