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MMsINC code: MMs01526502

Type: Tautomer
Formula: C₂₀H₁₉FN₂O₃

SMILES:

Fc1ccccc1N1C(=O)/C(/c2c(cccc2)C1=O)=C/NC(CC)CO

InChI:

InChI=1/C20H19FN2O3/c1-2-13(12-24)22-11-16-14-7-3-4-8-15(14)19(25)23(20(16)26)18-10-6-5-9-17(18)21/h3-11,13,22,24H,2,12H2,1H3/b16-11+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.749 kcal/mol

Physical Properties
Molecular Weight: 354.381 g/mol	logS: -4.42911	SlogP: 2.7141	Reactive groups: 0

Topological Properties
Globularity: 0.0643815	Sterimol/B1: 2.33266	Sterimol/B2: 3.54709	Sterimol/B3: 3.86951
Sterimol/B4: 10.0731	Sterimol/L: 15.7443

Surface and Volume Properties
Accessible surface: 587.534	Positive charged surface: 339.543	Negative charged surface: 247.991	Volume: 327.75
Hydrophobic surface: 468.097	Hydrophilic surface: 119.437

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01526501
ENAMINE-ZINC03854984