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MMsINC code: MMs00877457

Type: Neutral
Formula: C₂₀H₁₉FN₂O₃

SMILES:

Fc1ccccc1N(C(=O)Cc1c2c([nH]c1C(O)=O)cccc2)CCC

InChI:

InChI=1/C20H19FN2O3/c1-2-11-23(17-10-6-4-8-15(17)21)18(24)12-14-13-7-3-5-9-16(13)22-19(14)20(25)26/h3-10,22H,2,11-12H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7955 kcal/mol

Physical Properties
Molecular Weight: 354.381 g/mol	logS: -4.54653	SlogP: 3.99087	Reactive groups: 0

Topological Properties
Globularity: 0.223455	Sterimol/B1: 2.16874	Sterimol/B2: 2.43151	Sterimol/B3: 6.62614
Sterimol/B4: 8.6142	Sterimol/L: 14.1958

Surface and Volume Properties
Accessible surface: 590.244	Positive charged surface: 340.385	Negative charged surface: 246.505	Volume: 329.75
Hydrophobic surface: 444.44	Hydrophilic surface: 145.804

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00877458
CHEMDIV-ZINC02461803