MMsINC Database Search


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MMsINC code: MMs01438537

Type: Neutral
Formula: C₁₆H₁₅F₃N₂O

SMILES:

FC(F)(F)c1ccc(NCC(=O)Nc2cc(ccc2)C)cc1

InChI:

InChI=1/C16H15F3N2O/c1-11-3-2-4-14(9-11)21-15(22)10-20-13-7-5-12(6-8-13)16(17,18)19/h2-9,20H,10H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5364 kcal/mol

Physical Properties
Molecular Weight: 308.303 g/mol	logS: -4.70824	SlogP: 4.37592	Reactive groups: 0

Topological Properties
Globularity: 0.0161308	Sterimol/B1: 2.18669	Sterimol/B2: 2.37969	Sterimol/B3: 3.2637
Sterimol/B4: 5.50201	Sterimol/L: 18.2273

Surface and Volume Properties
Accessible surface: 542.389	Positive charged surface: 273.419	Negative charged surface: 268.97	Volume: 276.5
Hydrophobic surface: 376.339	Hydrophilic surface: 166.05

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.