MMsINC Database Search


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

MMsINC code: MMs00073531

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(Cc1nc2c(n1CC(OCC)OCC)cccc2)c1ccccc1

InChI:

InChI=1/C20H24N2O3/c1-3-23-20(24-4-2)14-22-18-13-9-8-12-17(18)21-19(22)15-25-16-10-6-5-7-11-16/h5-13,20H,3-4,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9752 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -4.16912	SlogP: 4.5472	Reactive groups: 0

Topological Properties
Globularity: 0.159215	Sterimol/B1: 2.48415	Sterimol/B2: 4.16375	Sterimol/B3: 5.68879
Sterimol/B4: 8.31608	Sterimol/L: 15.7139

Surface and Volume Properties
Accessible surface: 626.274	Positive charged surface: 408.454	Negative charged surface: 217.82	Volume: 346.25
Hydrophobic surface: 538.428	Hydrophilic surface: 87.846

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.