MMsINC Database Search


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

MMsINC code: MMs01658450

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(C(=O)c1c2c([nH]c1)cccc2)CC(=O)Nc1ccccc1C(C)C

InChI:

InChI=1/C20H20N2O3/c1-13(2)14-7-3-6-10-18(14)22-19(23)12-25-20(24)16-11-21-17-9-5-4-8-15(16)17/h3-11,13,21H,12H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5727 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -5.24385	SlogP: 4.0868	Reactive groups: 0

Topological Properties
Globularity: 0.0226602	Sterimol/B1: 2.47059	Sterimol/B2: 2.56224	Sterimol/B3: 4.71064
Sterimol/B4: 7.36191	Sterimol/L: 18.6086

Surface and Volume Properties
Accessible surface: 617.834	Positive charged surface: 363.401	Negative charged surface: 249.26	Volume: 331.375
Hydrophobic surface: 459.548	Hydrophilic surface: 158.286

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.