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MMsINC code: MMs00229048

Type: Ionized
Formula: C₂₂H₂₉N₃O₂+2

SMILES:

O(C)c1ccc(OC)cc1C[NH+]1CC[NH+](CC1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H27N3O2/c1-26-19-7-8-22(27-2)17(13-19)15-24-9-11-25(12-10-24)16-18-14-23-21-6-4-3-5-20(18)21/h3-8,13-14,23H,9-12,15-16H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.041 kcal/mol

Physical Properties
Molecular Weight: 367.493 g/mol	logS: -3.41284	SlogP: 1.2015	Reactive groups: 0

Topological Properties
Globularity: 0.11578	Sterimol/B1: 2.44728	Sterimol/B2: 4.29478	Sterimol/B3: 4.55459
Sterimol/B4: 8.42446	Sterimol/L: 17.9725

Surface and Volume Properties
Accessible surface: 665.033	Positive charged surface: 517.183	Negative charged surface: 143.748	Volume: 382.375
Hydrophobic surface: 581.008	Hydrophilic surface: 84.025

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs00229047
ASINEX-ZINC01107146