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ASINEX-ZINC04170666

MMsINC code: MMs00314711

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/h4-5,12,18,23H,6-11H2,1-3H3/b17-13-/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.062 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 390.436 g/mol	logS: -2.39219	SlogP: 1.4159	Reactive groups: 1

Topological Properties
Globularity: 0.189255	Sterimol/B1: 4.29763	Sterimol/B2: 4.66101	Sterimol/B3: 4.76257
Sterimol/B4: 8.01602	Sterimol/L: 14.485

Surface and Volume Properties
Accessible surface: 614.987	Positive charged surface: 468.82	Negative charged surface: 146.167	Volume: 363.875
Hydrophobic surface: 459.301	Hydrophilic surface: 155.686

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00314708
ASINEX-ZINC04170666