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MMsINC code: MMs01823599

Type: Ionized
Formula: C₂₀H₂₈N₃O+

SMILES:

O=C(N1CCc2[nH]c3c(c2C1)cccc3)C[NH+]1CC(CC(C1)C)C

InChI:

InChI=1/C20H27N3O/c1-14-9-15(2)11-22(10-14)13-20(24)23-8-7-19-17(12-23)16-5-3-4-6-18(16)21-19/h3-6,14-15,21H,7-13H2,1-2H3/p+1/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2946 kcal/mol

Physical Properties
Molecular Weight: 326.464 g/mol	logS: -3.0829	SlogP: 1.87977	Reactive groups: 0

Topological Properties
Globularity: 0.0667822	Sterimol/B1: 2.25815	Sterimol/B2: 3.03301	Sterimol/B3: 4.89916
Sterimol/B4: 6.67177	Sterimol/L: 17.9562

Surface and Volume Properties
Accessible surface: 613.946	Positive charged surface: 458.182	Negative charged surface: 150.62	Volume: 344.25
Hydrophobic surface: 504.505	Hydrophilic surface: 109.441

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

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:

MMs01823598
IBS-ZINC02284587