MMsINC Database Search


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

MMsINC code: MMs00341295

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(C)c1cc(ccc1OC)C(=O)NCCc1c2cc(OC)ccc2[nH]c1

InChI:

InChI=1/C20H22N2O4/c1-24-15-5-6-17-16(11-15)14(12-22-17)8-9-21-20(23)13-4-7-18(25-2)19(10-13)26-3/h4-7,10-12,22H,8-9H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6948 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -3.80142	SlogP: 3.16617	Reactive groups: 0

Topological Properties
Globularity: 0.0907095	Sterimol/B1: 2.39691	Sterimol/B2: 3.13539	Sterimol/B3: 6.06817
Sterimol/B4: 8.04871	Sterimol/L: 18.5344

Surface and Volume Properties
Accessible surface: 653.332	Positive charged surface: 478.698	Negative charged surface: 169.532	Volume: 342.5
Hydrophobic surface: 533.331	Hydrophilic surface: 120.001

Pharmacophoric Properties
Hydrogen bond donors: 2	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.