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MMsINC code: MMs03943353

Type: Neutral
Formula: C₂₀H₂₆N₂O₃

SMILES:

O(CC(=O)Nc1ccccc1OC)c1ccccc1CNCCCC

InChI:

InChI=1/C20H26N2O3/c1-3-4-13-21-14-16-9-5-7-11-18(16)25-15-20(23)22-17-10-6-8-12-19(17)24-2/h5-12,21H,3-4,13-15H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0303 kcal/mol

Physical Properties
Molecular Weight: 342.439 g/mol	logS: -4.26677	SlogP: 3.8688	Reactive groups: 0

Topological Properties
Globularity: 0.084862	Sterimol/B1: 2.4652	Sterimol/B2: 2.8836	Sterimol/B3: 5.43427
Sterimol/B4: 11.9485	Sterimol/L: 15.3994

Surface and Volume Properties
Accessible surface: 676.859	Positive charged surface: 490.888	Negative charged surface: 185.97	Volume: 351.625
Hydrophobic surface: 587.023	Hydrophilic surface: 89.836

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03943354
SPECS-ZINC04670868