MMsINC Database Search


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

MMsINC code: MMs00647357

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(C)c1cc(Nc2c3cc(OC)ccc3ncc2C(OCC)=O)ccc1

InChI:

InChI=1/C20H20N2O4/c1-4-26-20(23)17-12-21-18-9-8-15(25-3)11-16(18)19(17)22-13-6-5-7-14(10-13)24-2/h5-12H,4H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.965 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.40344	SlogP: 4.1723	Reactive groups: 0

Topological Properties
Globularity: 0.0854198	Sterimol/B1: 2.46659	Sterimol/B2: 3.70299	Sterimol/B3: 4.19351
Sterimol/B4: 11.48	Sterimol/L: 16.5704

Surface and Volume Properties
Accessible surface: 626.718	Positive charged surface: 466.002	Negative charged surface: 157.749	Volume: 336.875
Hydrophobic surface: 525.196	Hydrophilic surface: 101.522

Pharmacophoric Properties
Hydrogen bond donors: 1	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.