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MMsINC code: MMs01945017

Type: Ionized
Formula: C₁₉H₁₇N₂O₃-

SMILES:

O=C(Nc1c2c([nH]c1C(=O)[O-])cccc2)c1cc(C)c(cc1C)C

InChI:

InChI=1/C19H18N2O3/c1-10-8-12(3)14(9-11(10)2)18(22)21-16-13-6-4-5-7-15(13)20-17(16)19(23)24/h4-9,20H,1-3H3,(H,21,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9558 kcal/mol

Physical Properties
Molecular Weight: 321.356 g/mol	logS: -5.4493	SlogP: 2.70896	Reactive groups: 0

Topological Properties
Globularity: 0.0552537	Sterimol/B1: 3.3231	Sterimol/B2: 3.56184	Sterimol/B3: 4.91598
Sterimol/B4: 5.83274	Sterimol/L: 16.0958

Surface and Volume Properties
Accessible surface: 553.625	Positive charged surface: 304.587	Negative charged surface: 244.01	Volume: 307.375
Hydrophobic surface: 429.426	Hydrophilic surface: 124.199

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:

MMs01945016
IBS-ZINC05387872