MMsINC Database Search


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MMsINC code: MMs01439702

Type: Neutral
Formula: C₁₅H₁₉F₃N₂O

SMILES:

FC(F)(F)c1cc(NC(=O)NCC2CCCCC2)ccc1

InChI:

InChI=1/C15H19F3N2O/c16-15(17,18)12-7-4-8-13(9-12)20-14(21)19-10-11-5-2-1-3-6-11/h4,7-9,11H,1-3,5-6,10H2,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7278 kcal/mol

Physical Properties
Molecular Weight: 300.324 g/mol	logS: -4.65911	SlogP: 4.7187	Reactive groups: 0

Topological Properties
Globularity: 0.0508905	Sterimol/B1: 2.79103	Sterimol/B2: 3.25304	Sterimol/B3: 4.12781
Sterimol/B4: 6.05758	Sterimol/L: 16.3789

Surface and Volume Properties
Accessible surface: 529.87	Positive charged surface: 314.634	Negative charged surface: 215.236	Volume: 271.25
Hydrophobic surface: 370.606	Hydrophilic surface: 159.264

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.