MMsINC Database Search


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MMsINC code: MMs01405236

Type: Neutral
Formula: C₁₆H₁₄F₄N₂O

SMILES:

Fc1cc(NCC(=O)Nc2ccc(cc2)C(F)(F)F)ccc1C

InChI:

InChI=1/C16H14F4N2O/c1-10-2-5-13(8-14(10)17)21-9-15(23)22-12-6-3-11(4-7-12)16(18,19)20/h2-8,21H,9H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.254 kcal/mol

Physical Properties
Molecular Weight: 326.293 g/mol	logS: -4.68977	SlogP: 4.51502	Reactive groups: 0

Topological Properties
Globularity: 0.0128301	Sterimol/B1: 2.6984	Sterimol/B2: 2.77307	Sterimol/B3: 3.8503
Sterimol/B4: 4.07629	Sterimol/L: 18.5132

Surface and Volume Properties
Accessible surface: 558.511	Positive charged surface: 267.088	Negative charged surface: 291.424	Volume: 276.75
Hydrophobic surface: 387.084	Hydrophilic surface: 171.427

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: no related molecules available.