MMsINC Database Search


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

MMsINC code: MMs01671649

Type: Neutral
Formula: C₂₃H₂₄N₂O₄

SMILES:

O(CC)c1ccc(NC(=O)COC(=O)c2c3c(nc(CC)c2C)cccc3)cc1

InChI:

InChI=1/C23H24N2O4/c1-4-19-15(3)22(18-8-6-7-9-20(18)25-19)23(27)29-14-21(26)24-16-10-12-17(13-11-16)28-5-2/h6-13H,4-5,14H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.907 kcal/mol

Physical Properties
Molecular Weight: 392.455 g/mol	logS: -5.4048	SlogP: 4.29979	Reactive groups: 0

Topological Properties
Globularity: 0.0702513	Sterimol/B1: 2.42716	Sterimol/B2: 2.58655	Sterimol/B3: 6.01751
Sterimol/B4: 9.22038	Sterimol/L: 20.4824

Surface and Volume Properties
Accessible surface: 714.6	Positive charged surface: 438.992	Negative charged surface: 269.658	Volume: 382.25
Hydrophobic surface: 569.094	Hydrophilic surface: 145.506

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.