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MMsINC code: MMs02164916

Type: Neutral
Formula: C₂₂H₂₆N₂O₄

SMILES:

O1CCN(CC1)c1cc(OC(=O)c2ccc(cc2)CN2CCOCC2)ccc1

InChI:

InChI=1/C22H26N2O4/c25-22(19-6-4-18(5-7-19)17-23-8-12-26-13-9-23)28-21-3-1-2-20(16-21)24-10-14-27-15-11-24/h1-7,16H,8-15,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.461 kcal/mol

Physical Properties
Molecular Weight: 382.46 g/mol	logS: -3.88076	SlogP: 2.841	Reactive groups: 0

Topological Properties
Globularity: 0.0320305	Sterimol/B1: 2.52428	Sterimol/B2: 3.59054	Sterimol/B3: 3.75956
Sterimol/B4: 7.40818	Sterimol/L: 21.1975

Surface and Volume Properties
Accessible surface: 665.007	Positive charged surface: 503.688	Negative charged surface: 161.32	Volume: 371.75
Hydrophobic surface: 589.858	Hydrophilic surface: 75.149

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs02164917
MAYBRIDGE-ZINC04306662