MMsINC Database Search


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

MMsINC code: MMs01597398

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O(C)c1ccc(cc1COC(=O)c1c(n(nc1C)-c1ccccc1)C)C(=O)C

InChI:

InChI=1/C22H22N2O4/c1-14-21(15(2)24(23-14)19-8-6-5-7-9-19)22(26)28-13-18-12-17(16(3)25)10-11-20(18)27-4/h5-12H,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.762 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -4.67785	SlogP: 4.32374	Reactive groups: 0

Topological Properties
Globularity: 0.104886	Sterimol/B1: 2.23422	Sterimol/B2: 3.77888	Sterimol/B3: 7.33359
Sterimol/B4: 7.9975	Sterimol/L: 17.7366

Surface and Volume Properties
Accessible surface: 682.222	Positive charged surface: 411.765	Negative charged surface: 270.458	Volume: 372.125
Hydrophobic surface: 588.23	Hydrophilic surface: 93.992

Pharmacophoric Properties
Hydrogen bond donors: 0	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.