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MMsINC code: MMs00775726

Type: Neutral
Formula: C₂₂H₂₆N₂O₄

SMILES:

O1c2cc(ccc2OC1)CN1CCC(CC1)C(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C22H26N2O4/c1-26-19-5-2-16(3-6-19)13-23-22(25)18-8-10-24(11-9-18)14-17-4-7-20-21(12-17)28-15-27-20/h2-7,12,18H,8-11,13-15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.375 kcal/mol

Physical Properties
Molecular Weight: 382.46 g/mol	logS: -3.51114	SlogP: 3.4851	Reactive groups: 0

Topological Properties
Globularity: 0.0599357	Sterimol/B1: 2.62716	Sterimol/B2: 3.04773	Sterimol/B3: 5.16949
Sterimol/B4: 7.58646	Sterimol/L: 20.4278

Surface and Volume Properties
Accessible surface: 691.535	Positive charged surface: 509.168	Negative charged surface: 182.367	Volume: 371.75
Hydrophobic surface: 575.669	Hydrophilic surface: 115.866

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

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Ions/Tautomers related molecules

MMs00775727
CHEMBRIDGE-ZINC04672206