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MMsINC code: MMs01927224

Type: Ionized
Formula: C₂₂H₂₈N₃O+

SMILES:

OC(CN1CC[NH+](CC1)Cc1ccccc1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C22H27N3O/c1-17-22(19-9-5-6-10-20(19)23-17)21(26)16-25-13-11-24(12-14-25)15-18-7-3-2-4-8-18/h2-10,21,23,26H,11-16H2,1H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3215 kcal/mol

Physical Properties
Molecular Weight: 350.486 g/mol	logS: -3.44732	SlogP: 2.27232	Reactive groups: 0

Topological Properties
Globularity: 0.0597723	Sterimol/B1: 1.97948	Sterimol/B2: 3.41082	Sterimol/B3: 4.08596
Sterimol/B4: 8.53183	Sterimol/L: 17.6957

Surface and Volume Properties
Accessible surface: 647.117	Positive charged surface: 439.541	Negative charged surface: 203.316	Volume: 366.625
Hydrophobic surface: 569.832	Hydrophilic surface: 77.285

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01927223
IBS-ZINC05164884