MMsINC Database Search


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

MMsINC code: MMs00425931

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

O(CC(=O)Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C22H19N3O3/c1-27-17-9-11-18(12-10-17)28-14-21(26)23-16-6-4-5-15(13-16)22-24-19-7-2-3-8-20(19)25-22/h2-13H,14H2,1H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.039 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -6.58743	SlogP: 4.256	Reactive groups: 0

Topological Properties
Globularity: 0.0117833	Sterimol/B1: 2.50182	Sterimol/B2: 3.75685	Sterimol/B3: 5.30838
Sterimol/B4: 7.24716	Sterimol/L: 21.254

Surface and Volume Properties
Accessible surface: 671.481	Positive charged surface: 417.563	Negative charged surface: 253.918	Volume: 356.25
Hydrophobic surface: 571.229	Hydrophilic surface: 100.252

Pharmacophoric Properties
Hydrogen bond donors: 3	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.