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MMsINC code: MMs01936787

Type: Ionized
Formula: C₁₇H₂₄N₃O₃+

SMILES:

O(CC)C(=O)N1CC[NH+](CC1)CC(O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H23N3O3/c1-2-23-17(22)20-9-7-19(8-10-20)12-16(21)14-11-18-15-6-4-3-5-13(14)15/h3-6,11,16,18,21H,2,7-10,12H2,1H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5056 kcal/mol

Physical Properties
Molecular Weight: 318.397 g/mol	logS: -1.93875	SlogP: 0.6538	Reactive groups: 0

Topological Properties
Globularity: 0.0428052	Sterimol/B1: 3.18023	Sterimol/B2: 3.4166	Sterimol/B3: 3.74509
Sterimol/B4: 6.25197	Sterimol/L: 18.5267

Surface and Volume Properties
Accessible surface: 593.945	Positive charged surface: 438.51	Negative charged surface: 151.14	Volume: 318.25
Hydrophobic surface: 441.048	Hydrophilic surface: 152.897

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

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:

MMs01936786
IBS-ZINC05278002