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MMsINC code: MMs03407660

Type: Ionized
Formula: C₂₁H₁₉N₂O₃-

SMILES:

O=C(NC(C(C)C)C(=O)[O-])c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C21H20N2O3/c1-13(2)19(21(25)26)23-20(24)16-12-18(14-8-4-3-5-9-14)22-17-11-7-6-10-15(16)17/h3-13,19H,1-2H3,(H,23,24)(H,25,26)/p-1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7757 kcal/mol

Physical Properties
Molecular Weight: 347.394 g/mol	logS: -5.50177	SlogP: 2.4061	Reactive groups: 0

Topological Properties
Globularity: 0.0495201	Sterimol/B1: 1.969	Sterimol/B2: 5.10809	Sterimol/B3: 5.22928
Sterimol/B4: 7.64371	Sterimol/L: 16.1377

Surface and Volume Properties
Accessible surface: 605.02	Positive charged surface: 321.83	Negative charged surface: 273.449	Volume: 341.75
Hydrophobic surface: 457.251	Hydrophilic surface: 147.769

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

search links for this molecule:

Parent related molecule:

MMs03407659
PUBCHEM-ZINC05835200