MMsINC Database Search


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

MMsINC code: MMs01046973

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O1c2c(N(CC1CC)C(=O)Nc1cc(OC)ccc1OC)cccc2

InChI:

InChI=1/C19H22N2O4/c1-4-13-12-21(16-7-5-6-8-18(16)25-13)19(22)20-15-11-14(23-2)9-10-17(15)24-3/h5-11,13H,4,12H2,1-3H3,(H,20,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.769 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -3.97502	SlogP: 3.9133	Reactive groups: 0

Topological Properties
Globularity: 0.0202555	Sterimol/B1: 2.53399	Sterimol/B2: 3.69653	Sterimol/B3: 3.77755
Sterimol/B4: 8.92152	Sterimol/L: 15.4264

Surface and Volume Properties
Accessible surface: 609.628	Positive charged surface: 445.92	Negative charged surface: 163.707	Volume: 329.625
Hydrophobic surface: 542.724	Hydrophilic surface: 66.904

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.