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MMsINC code: MMs00725904

Type: Neutral
Formula: C₂₂H₂₆N₂O₆

SMILES:

O1c2cc(ccc2OC1)CN1CCN(CC1)C(=O)c1cc(OC)c(OC)cc1OC

InChI:

InChI=1/C22H26N2O6/c1-26-18-12-20(28-3)19(27-2)11-16(18)22(25)24-8-6-23(7-9-24)13-15-4-5-17-21(10-15)30-14-29-17/h4-5,10-12H,6-9,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.684 kcal/mol

Physical Properties
Molecular Weight: 414.458 g/mol	logS: -3.34589	SlogP: 2.6655	Reactive groups: 0

Topological Properties
Globularity: 0.146211	Sterimol/B1: 2.22356	Sterimol/B2: 3.15988	Sterimol/B3: 7.15795
Sterimol/B4: 8.1364	Sterimol/L: 16.3151

Surface and Volume Properties
Accessible surface: 689.929	Positive charged surface: 557.275	Negative charged surface: 132.655	Volume: 388
Hydrophobic surface: 578.034	Hydrophilic surface: 111.895

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	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

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Ions/Tautomers related molecules

MMs00725905
CHEMBRIDGE-ZINC02846080