MMsINC Database Search


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

MMsINC code: MMs01261502

Type: Neutral
Formula: C₂₃H₂₄N₂O₅

SMILES:

O(CC)c1cc(ccc1OCCOc1ccccc1)C(=O)Nc1ccc(OC)nc1

InChI:

InChI=1/C23H24N2O5/c1-3-28-21-15-17(23(26)25-18-10-12-22(27-2)24-16-18)9-11-20(21)30-14-13-29-19-7-5-4-6-8-19/h4-12,15-16H,3,13-14H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.752 kcal/mol

Physical Properties
Molecular Weight: 408.454 g/mol	logS: -4.73106	SlogP: 4.199	Reactive groups: 0

Topological Properties
Globularity: 0.0282836	Sterimol/B1: 2.45199	Sterimol/B2: 3.22786	Sterimol/B3: 4.21804
Sterimol/B4: 8.64175	Sterimol/L: 24.1765

Surface and Volume Properties
Accessible surface: 749.4	Positive charged surface: 523.361	Negative charged surface: 226.04	Volume: 391.75
Hydrophobic surface: 647.942	Hydrophilic surface: 101.458

Pharmacophoric Properties
Hydrogen bond donors: 1	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.