MMsINC Database Search


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

MMsINC code: MMs00314701

Type: Tautomer
Formula: C₂₀H₂₆N₂O₆

SMILES:

O1CCN(CC1)CCN1C(C(C(=O)C)C(=O)C1=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C20H26N2O6/c1-13(23)17-18(14-4-5-15(26-2)16(12-14)27-3)22(20(25)19(17)24)7-6-21-8-10-28-11-9-21/h4-5,12,17-18H,6-11H2,1-3H3/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.065 kcal/mol

Physical Properties
Molecular Weight: 390.436 g/mol	logS: -2.29053	SlogP: 0.7891	Reactive groups: 0

Topological Properties
Globularity: 0.208661	Sterimol/B1: 4.29293	Sterimol/B2: 4.48082	Sterimol/B3: 5.01998
Sterimol/B4: 7.87194	Sterimol/L: 14.5907

Surface and Volume Properties
Accessible surface: 635.773	Positive charged surface: 487.945	Negative charged surface: 147.828	Volume: 365.875
Hydrophobic surface: 500.205	Hydrophilic surface: 135.568

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

Parent related molecule:

MMs00314700
ASINEX-ZINC04170662