MMsINC Database Search


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

MMsINC code: MMs00487916

Type: Neutral
Formula: C₂₀H₁₉NO₃

SMILES:

O(C)c1ccc(OC)cc1NC(=O)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C20H19NO3/c1-23-16-10-11-19(24-2)18(13-16)21-20(22)12-15-8-5-7-14-6-3-4-9-17(14)15/h3-11,13H,12H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.412 kcal/mol

Physical Properties
Molecular Weight: 321.376 g/mol	logS: -5.39498	SlogP: 4.03817	Reactive groups: 0

Topological Properties
Globularity: 0.13076	Sterimol/B1: 2.56106	Sterimol/B2: 3.79465	Sterimol/B3: 5.38998
Sterimol/B4: 9.22392	Sterimol/L: 14.379

Surface and Volume Properties
Accessible surface: 584.697	Positive charged surface: 400.222	Negative charged surface: 176.387	Volume: 316.75
Hydrophobic surface: 539.726	Hydrophilic surface: 44.971

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.