MMsINC Database Search


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

MMsINC code: MMs01363260

Type: Neutral
Formula: C₂₃H₂₂N₂O₅

SMILES:

O(CC)c1ncccc1C(OCC(=O)Nc1ccc(OCc2ccccc2)cc1)=O

InChI:

InChI=1/C23H22N2O5/c1-2-28-22-20(9-6-14-24-22)23(27)30-16-21(26)25-18-10-12-19(13-11-18)29-15-17-7-4-3-5-8-17/h3-14H,2,15-16H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.641 kcal/mol

Physical Properties
Molecular Weight: 406.438 g/mol	logS: -5.01203	SlogP: 4.1212	Reactive groups: 0

Topological Properties
Globularity: 0.0149659	Sterimol/B1: 2.08963	Sterimol/B2: 3.26647	Sterimol/B3: 3.46099
Sterimol/B4: 8.01297	Sterimol/L: 24.3228

Surface and Volume Properties
Accessible surface: 747.135	Positive charged surface: 486.338	Negative charged surface: 260.797	Volume: 388.375
Hydrophobic surface: 621.642	Hydrophilic surface: 125.493

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.