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MMsINC code: MMs03039344

Type: Ionized
Formula: C₁₉H₂₄N₃O₄+

SMILES:

O(Cc1ccccc1)c1ccc([N+](=O)[O-])cc1C(O)CN1CC[NH2+]CC1

InChI:

InChI=1/C19H23N3O4/c23-18(13-21-10-8-20-9-11-21)17-12-16(22(24)25)6-7-19(17)26-14-15-4-2-1-3-5-15/h1-7,12,18,20,23H,8-11,13-14H2/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.692 kcal/mol

Physical Properties
Molecular Weight: 358.418 g/mol	logS: -3.55369	SlogP: 1.4481	Reactive groups: 0

Topological Properties
Globularity: 0.113737	Sterimol/B1: 2.25461	Sterimol/B2: 3.503	Sterimol/B3: 3.50367
Sterimol/B4: 10.6209	Sterimol/L: 15.1278

Surface and Volume Properties
Accessible surface: 618.877	Positive charged surface: 406.852	Negative charged surface: 212.026	Volume: 345.625
Hydrophobic surface: 442.152	Hydrophilic surface: 176.725

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03039343
PUBCHEM-ZINC03677284