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MMsINC code: MMs00819150

Type: Ionized
Formula: C₂₂H₂₄N₃O+

SMILES:

O=C(Nc1ccc(N2CC[NH+](CC2)C)cc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H23N3O/c1-24-13-15-25(16-14-24)19-11-9-18(10-12-19)23-22(26)21-8-4-6-17-5-2-3-7-20(17)21/h2-12H,13-16H2,1H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.536 kcal/mol

Physical Properties
Molecular Weight: 346.454 g/mol	logS: -5.1825	SlogP: 2.4268	Reactive groups: 0

Topological Properties
Globularity: 0.0319314	Sterimol/B1: 3.20171	Sterimol/B2: 3.50544	Sterimol/B3: 4.54657
Sterimol/B4: 5.27356	Sterimol/L: 20.1381

Surface and Volume Properties
Accessible surface: 635.725	Positive charged surface: 434.977	Negative charged surface: 190.624	Volume: 357
Hydrophobic surface: 547.004	Hydrophilic surface: 88.721

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

MMs00819149
CHEMBRIDGE-ZINC04983227