MMsINC Database Search


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MMsINC code: MMs01647528

Type: Neutral
Formula: C₂₃H₁₉F₃N₂O₂

SMILES:

FC(F)(F)c1ccccc1C(=O)Nc1ccccc1C(=O)NCCc1ccccc1

InChI:

InChI=1/C23H19F3N2O2/c24-23(25,26)19-12-6-4-10-17(19)22(30)28-20-13-7-5-11-18(20)21(29)27-15-14-16-8-2-1-3-9-16/h1-13H,14-15H2,(H,27,29)(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.754 kcal/mol

Physical Properties
Molecular Weight: 412.411 g/mol	logS: -6.38692	SlogP: 5.24167	Reactive groups: 0

Topological Properties
Globularity: 0.0526024	Sterimol/B1: 3.5927	Sterimol/B2: 3.62066	Sterimol/B3: 4.23252
Sterimol/B4: 9.28874	Sterimol/L: 17.6377

Surface and Volume Properties
Accessible surface: 661.553	Positive charged surface: 339.823	Negative charged surface: 321.73	Volume: 370.75
Hydrophobic surface: 526.946	Hydrophilic surface: 134.607

Pharmacophoric Properties
Hydrogen bond donors: 2	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.