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MMsINC code: MMs01946862

Type: Ionized
Formula: C₁₉H₁₇N₂O₃-

SMILES:

O=C(NC(C(=O)[O-])c1ccccc1)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H18N2O3/c22-17(21-18(19(23)24)13-6-2-1-3-7-13)11-10-14-12-20-16-9-5-4-8-15(14)16/h1-9,12,18,20H,10-11H2,(H,21,22)(H,23,24)/p-1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8377 kcal/mol

Physical Properties
Molecular Weight: 321.356 g/mol	logS: -3.78849	SlogP: 1.80337	Reactive groups: 0

Topological Properties
Globularity: 0.0676129	Sterimol/B1: 2.88009	Sterimol/B2: 3.53661	Sterimol/B3: 4.42754
Sterimol/B4: 6.87992	Sterimol/L: 16.8379

Surface and Volume Properties
Accessible surface: 590.963	Positive charged surface: 320.918	Negative charged surface: 265.2	Volume: 311.5
Hydrophobic surface: 427.123	Hydrophilic surface: 163.84

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs01946861
IBS-ZINC05428535