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MMsINC code: MMs00545787

Type: Neutral
Formula: C₁₉H₂₁F₃N₂O₄

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(NCCc2cc(OCC)c(OCC)cc2)cc1

InChI:

InChI=1/C19H21F3N2O4/c1-3-27-17-8-5-13(11-18(17)28-4-2)9-10-23-15-7-6-14(19(20,21)22)12-16(15)24(25)26/h5-8,11-12,23H,3-4,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.45 kcal/mol

Physical Properties
Molecular Weight: 398.381 g/mol	logS: -5.61267	SlogP: 5.37707	Reactive groups: 0

Topological Properties
Globularity: 0.101707	Sterimol/B1: 2.49911	Sterimol/B2: 3.98169	Sterimol/B3: 5.62976
Sterimol/B4: 8.63848	Sterimol/L: 18.5428

Surface and Volume Properties
Accessible surface: 679.64	Positive charged surface: 363.965	Negative charged surface: 315.674	Volume: 348.75
Hydrophobic surface: 432.087	Hydrophilic surface: 247.553

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.