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MMsINC code: MMs00713332

Type: Ionized
Formula: C₁₉H₂₄N₃O₄+

SMILES:

O1c2cc(OCC(O)C[NH+]3CCN(CC3)c3ncccc3)ccc2OC1

InChI:

InChI=1/C19H23N3O4/c23-15(13-24-16-4-5-17-18(11-16)26-14-25-17)12-21-7-9-22(10-8-21)19-3-1-2-6-20-19/h1-6,11,15,23H,7-10,12-14H2/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9866 kcal/mol

Physical Properties
Molecular Weight: 358.418 g/mol	logS: -1.98503	SlogP: -0.0449	Reactive groups: 0

Topological Properties
Globularity: 0.0245802	Sterimol/B1: 2.64897	Sterimol/B2: 2.98575	Sterimol/B3: 3.9675
Sterimol/B4: 5.05184	Sterimol/L: 21.9422

Surface and Volume Properties
Accessible surface: 642.607	Positive charged surface: 486.887	Negative charged surface: 155.72	Volume: 345
Hydrophobic surface: 513.34	Hydrophilic surface: 129.267

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs00713331
CHEMBRIDGE-ZINC02686775