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MMsINC code: MMs02342973

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O(C)c1cc(Nc2cc(CN3CCCCC3)c(O)cc2)c2ncccc2c1

InChI:

InChI=1/C22H25N3O2/c1-27-19-13-16-6-5-9-23-22(16)20(14-19)24-18-7-8-21(26)17(12-18)15-25-10-3-2-4-11-25/h5-9,12-14,24,26H,2-4,10-11,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.035 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -3.90777	SlogP: 4.9449	Reactive groups: 0

Topological Properties
Globularity: 0.162796	Sterimol/B1: 2.36031	Sterimol/B2: 3.48466	Sterimol/B3: 5.67903
Sterimol/B4: 8.79206	Sterimol/L: 16.2952

Surface and Volume Properties
Accessible surface: 641.542	Positive charged surface: 483.458	Negative charged surface: 153.487	Volume: 360.125
Hydrophobic surface: 559.948	Hydrophilic surface: 81.594

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

MMs02342974
NCID-ZINC01717565