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MMsINC code: MMs02360183

Type: Ionized
Formula: C₁₈H₁₅N₂O₃-

SMILES:

O=C(NCCc1c2c([nH]c1)cccc2)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C18H16N2O3/c21-17(14-6-1-2-7-15(14)18(22)23)19-10-9-12-11-20-16-8-4-3-5-13(12)16/h1-8,11,20H,9-10H2,(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6477 kcal/mol

Physical Properties
Molecular Weight: 307.329 g/mol	logS: -3.88013	SlogP: 1.50387	Reactive groups: 0

Topological Properties
Globularity: 0.0211737	Sterimol/B1: 2.33045	Sterimol/B2: 2.73886	Sterimol/B3: 3.4981
Sterimol/B4: 6.92653	Sterimol/L: 16.9935

Surface and Volume Properties
Accessible surface: 543.94	Positive charged surface: 291.79	Negative charged surface: 247.848	Volume: 289
Hydrophobic surface: 397.197	Hydrophilic surface: 146.743

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

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:

MMs02360182
NCID-ZINC01744150