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MMsINC code: MMs02126479

Type: Ionized
Formula: C₂₂H₂₆N₃O+

SMILES:

O=C(NC1CC[NH+](CC1)CCc1c2c([nH]c1)cccc2)c1ccccc1

InChI:

InChI=1/C22H25N3O/c26-22(17-6-2-1-3-7-17)24-19-11-14-25(15-12-19)13-10-18-16-23-21-9-5-4-8-20(18)21/h1-9,16,19,23H,10-15H2,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8263 kcal/mol

Physical Properties
Molecular Weight: 348.47 g/mol	logS: -4.07616	SlogP: 2.18767	Reactive groups: 0

Topological Properties
Globularity: 0.0332172	Sterimol/B1: 2.53062	Sterimol/B2: 4.43068	Sterimol/B3: 4.50832
Sterimol/B4: 5.02863	Sterimol/L: 21.2876

Surface and Volume Properties
Accessible surface: 663.148	Positive charged surface: 434.471	Negative charged surface: 224.116	Volume: 364.125
Hydrophobic surface: 556.364	Hydrophilic surface: 106.784

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02126478
MAYBRIDGE-ZINC00001567