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MMsINC code: MMs01683098

Type: Neutral
Formula: C₁₈H₁₉N₃O₄

SMILES:

O=C(Nc1cccc([N+](=O)[O-])c1C)CC(NC(=O)C)c1ccccc1

InChI:

InChI=1/C18H19N3O4/c1-12-15(9-6-10-17(12)21(24)25)20-18(23)11-16(19-13(2)22)14-7-4-3-5-8-14/h3-10,16H,11H2,1-2H3,(H,19,22)(H,20,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5618 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -4.36742	SlogP: 3.20472	Reactive groups: 0

Topological Properties
Globularity: 0.0991555	Sterimol/B1: 2.3834	Sterimol/B2: 2.46445	Sterimol/B3: 5.22237
Sterimol/B4: 7.49762	Sterimol/L: 17.3249

Surface and Volume Properties
Accessible surface: 593.965	Positive charged surface: 320.597	Negative charged surface: 273.367	Volume: 317.75
Hydrophobic surface: 461.235	Hydrophilic surface: 132.73

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.