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MMsINC code: MMs03721487

Type: Ionized
Formula: C₂₂H₂₆N₃O₂+

SMILES:

O(C(=O)CC[NH+](Cc1ccccc1)Cc1[nH]c(nc1)-c1ccccc1)CC

InChI:

InChI=1/C22H25N3O2/c1-2-27-21(26)13-14-25(16-18-9-5-3-6-10-18)17-20-15-23-22(24-20)19-11-7-4-8-12-19/h3-12,15H,2,13-14,16-17H2,1H3,(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6065 kcal/mol

Physical Properties
Molecular Weight: 364.469 g/mol	logS: -5.05994	SlogP: 3.1478	Reactive groups: 1

Topological Properties
Globularity: 0.120756	Sterimol/B1: 2.73635	Sterimol/B2: 4.15247	Sterimol/B3: 6.17001
Sterimol/B4: 7.41431	Sterimol/L: 18.1763

Surface and Volume Properties
Accessible surface: 658.993	Positive charged surface: 452.958	Negative charged surface: 206.034	Volume: 377.25
Hydrophobic surface: 563.972	Hydrophilic surface: 95.021

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs03721486
PUBCHEM-ZINC06419942