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MMsINC code: MMs01933725

Type: Ionized
Formula: C₂₂H₂₆N₃O₂+

SMILES:

O(C)c1cc2[nH]c(cc2cc1)C(=O)NC1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C22H25N3O2/c1-27-19-8-7-17-13-21(24-20(17)14-19)22(26)23-18-9-11-25(12-10-18)15-16-5-3-2-4-6-16/h2-8,13-14,18,24H,9-12,15H2,1H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1179 kcal/mol

Physical Properties
Molecular Weight: 364.469 g/mol	logS: -4.21799	SlogP: 2.4202	Reactive groups: 0

Topological Properties
Globularity: 0.0617804	Sterimol/B1: 2.72931	Sterimol/B2: 4.10953	Sterimol/B3: 4.99394
Sterimol/B4: 5.97836	Sterimol/L: 20.8468

Surface and Volume Properties
Accessible surface: 677.257	Positive charged surface: 464.035	Negative charged surface: 207.529	Volume: 372.75
Hydrophobic surface: 581.366	Hydrophilic surface: 95.891

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

search links for this molecule:

Parent related molecule:

MMs01933724
IBS-ZINC05245154