MMsINC Database Search


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

MMsINC code: MMs01811684

Type: Neutral
Formula: C₂₃H₂₆N₂O₅

SMILES:

O(C)c1cc(ccc1OC)C(=O)N(CC1=Cc2c(NC1=O)c(ccc2)C)CCOC

InChI:

InChI=1/C23H26N2O5/c1-15-6-5-7-16-12-18(22(26)24-21(15)16)14-25(10-11-28-2)23(27)17-8-9-19(29-3)20(13-17)30-4/h5-9,12-13H,10-11,14H2,1-4H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.054 kcal/mol

Physical Properties
Molecular Weight: 410.47 g/mol	logS: -4.46313	SlogP: 3.13652	Reactive groups: 0

Topological Properties
Globularity: 0.154532	Sterimol/B1: 3.46337	Sterimol/B2: 3.90591	Sterimol/B3: 6.35068
Sterimol/B4: 6.38446	Sterimol/L: 17.5303

Surface and Volume Properties
Accessible surface: 678.06	Positive charged surface: 509.536	Negative charged surface: 168.524	Volume: 395.375
Hydrophobic surface: 586.22	Hydrophilic surface: 91.84

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.