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MMsINC code: MMs03395029

Type: Ionized
Formula: C₁₉H₂₄N₃O₄+

SMILES:

O(CC(O)C[NH+]1CCN(CC1)c1ccccc1)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C19H23N3O4/c23-17(15-26-19-9-5-4-8-18(19)22(24)25)14-20-10-12-21(13-11-20)16-6-2-1-3-7-16/h1-9,17,23H,10-15H2/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.912 kcal/mol

Physical Properties
Molecular Weight: 358.418 g/mol	logS: -3.76704	SlogP: 0.7396	Reactive groups: 0

Topological Properties
Globularity: 0.0258131	Sterimol/B1: 2.67801	Sterimol/B2: 4.16876	Sterimol/B3: 4.18917
Sterimol/B4: 4.7274	Sterimol/L: 20.869

Surface and Volume Properties
Accessible surface: 644.489	Positive charged surface: 402.871	Negative charged surface: 241.618	Volume: 347.125
Hydrophobic surface: 508.163	Hydrophilic surface: 136.326

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

MMs03395028
PUBCHEM-ZINC05814055