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MMsINC code: MMs02505232

Type: Ionized
Formula: C₂₀H₁₆N₃O₃-

SMILES:

O1c2c(-c3nc(ncc3C1c1ccccc1)N(CC(=O)[O-])C)cccc2

InChI:

InChI=1/C20H17N3O3/c1-23(12-17(24)25)20-21-11-15-18(22-20)14-9-5-6-10-16(14)26-19(15)13-7-3-2-4-8-13/h2-11,19H,12H2,1H3,(H,24,25)/p-1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.958 kcal/mol

Physical Properties
Molecular Weight: 346.366 g/mol	logS: -5.40904	SlogP: 1.907	Reactive groups: 0

Topological Properties
Globularity: 0.0956061	Sterimol/B1: 3.8261	Sterimol/B2: 4.0509	Sterimol/B3: 5.85335
Sterimol/B4: 7.20945	Sterimol/L: 13.8393

Surface and Volume Properties
Accessible surface: 583.892	Positive charged surface: 353.036	Negative charged surface: 226.096	Volume: 324.25
Hydrophobic surface: 472.962	Hydrophilic surface: 110.93

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs02505231
NCID-ZINC05839181