MMsINC Database Search


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

MMsINC code: MMs01469578

Type: Neutral
Formula: C₂₂H₂₀N₂O₅

SMILES:

o1cccc1C(=O)Nc1cc(ccc1C)C(OCC(=O)NCc1ccccc1)=O

InChI:

InChI=1/C22H20N2O5/c1-15-9-10-17(12-18(15)24-21(26)19-8-5-11-28-19)22(27)29-14-20(25)23-13-16-6-3-2-4-7-16/h2-12H,13-14H2,1H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5342 kcal/mol

Physical Properties
Molecular Weight: 392.411 g/mol	logS: -5.58911	SlogP: 3.57992	Reactive groups: 0

Topological Properties
Globularity: 0.0183837	Sterimol/B1: 2.37906	Sterimol/B2: 3.51358	Sterimol/B3: 3.80262
Sterimol/B4: 8.77908	Sterimol/L: 22.738

Surface and Volume Properties
Accessible surface: 707.811	Positive charged surface: 400.798	Negative charged surface: 307.013	Volume: 370.625
Hydrophobic surface: 570.623	Hydrophilic surface: 137.188

Pharmacophoric Properties
Hydrogen bond donors: 2	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.