MMsINC Database Search


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

MMsINC code: MMs01771255

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O=C1N(CCCc2c3c([nH]c2C(OCC)=O)cccc3)C(=O)c2c1cccc2

InChI:

InChI=1/C22H20N2O4/c1-2-28-22(27)19-15(14-8-5-6-12-18(14)23-19)11-7-13-24-20(25)16-9-3-4-10-17(16)21(24)26/h3-6,8-10,12,23H,2,7,11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9775 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -5.11763	SlogP: 3.57337	Reactive groups: 0

Topological Properties
Globularity: 0.0879617	Sterimol/B1: 2.54301	Sterimol/B2: 2.82736	Sterimol/B3: 4.60013
Sterimol/B4: 11.5817	Sterimol/L: 16.1044

Surface and Volume Properties
Accessible surface: 658.452	Positive charged surface: 399.414	Negative charged surface: 254.458	Volume: 357.5
Hydrophobic surface: 509.271	Hydrophilic surface: 149.181

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.