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MMsINC code: MMs00078295

Type: Ionized
Formula: C₂₂H₂₉N₃O+2

SMILES:

O(CC)c1ccc(cc1)C[NH+]1CC[NH+](CC1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H27N3O/c1-2-26-20-9-7-18(8-10-20)16-24-11-13-25(14-12-24)17-19-15-23-22-6-4-3-5-21(19)22/h3-10,15,23H,2,11-14,16-17H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.109 kcal/mol

Physical Properties
Molecular Weight: 351.494 g/mol	logS: -3.68967	SlogP: 1.583	Reactive groups: 0

Topological Properties
Globularity: 0.080763	Sterimol/B1: 3.05205	Sterimol/B2: 4.21313	Sterimol/B3: 4.84813
Sterimol/B4: 7.26294	Sterimol/L: 19.1919

Surface and Volume Properties
Accessible surface: 668.789	Positive charged surface: 487.341	Negative charged surface: 177.911	Volume: 376.75
Hydrophobic surface: 560.543	Hydrophilic surface: 108.246

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00078294
ASINEX-ZINC00121053