MMsINC Database Search


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

MMsINC code: MMs00968561

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O1c2cc(ccc2OC1)CNC(=O)CN1CC(CC1=O)c1ccccc1

InChI:

InChI=1/C20H20N2O4/c23-19(21-10-14-6-7-17-18(8-14)26-13-25-17)12-22-11-16(9-20(22)24)15-4-2-1-3-5-15/h1-8,16H,9-13H2,(H,21,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0782 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -3.28738	SlogP: 2.314	Reactive groups: 0

Topological Properties
Globularity: 0.04037	Sterimol/B1: 2.56047	Sterimol/B2: 3.46934	Sterimol/B3: 4.10815
Sterimol/B4: 6.34292	Sterimol/L: 20.1792

Surface and Volume Properties
Accessible surface: 631.423	Positive charged surface: 406.701	Negative charged surface: 224.723	Volume: 332
Hydrophobic surface: 485.721	Hydrophilic surface: 145.702

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.