MMsINC Database Search


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

MMsINC code: MMs00220558

Type: Neutral
Formula: C₂₃H₃₀N₂O₅

SMILES:

O(CC)c1ccccc1C(=O)Nc1cc(OCC)c(NC(=O)C(C)C)cc1OCC

InChI:

InChI=1/C23H30N2O5/c1-6-28-19-12-10-9-11-16(19)23(27)25-18-14-20(29-7-2)17(13-21(18)30-8-3)24-22(26)15(4)5/h9-15H,6-8H2,1-5H3,(H,24,26)(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.487 kcal/mol

Physical Properties
Molecular Weight: 414.502 g/mol	logS: -5.10063	SlogP: 4.7295	Reactive groups: 0

Topological Properties
Globularity: 0.0352653	Sterimol/B1: 2.36325	Sterimol/B2: 3.82939	Sterimol/B3: 4.5161
Sterimol/B4: 10.394	Sterimol/L: 18.5418

Surface and Volume Properties
Accessible surface: 757.936	Positive charged surface: 542.908	Negative charged surface: 215.028	Volume: 411.375
Hydrophobic surface: 592.198	Hydrophilic surface: 165.738

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.