MMsINC Database Search


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MMsINC code: MMs02142963

Type: Neutral
Formula: C₁₅H₁₉F₃N₂O

SMILES:

FC(F)(F)c1cc(NC(=O)N(C)C2CCCCC2)ccc1

InChI:

InChI=1/C15H19F3N2O/c1-20(13-8-3-2-4-9-13)14(21)19-12-7-5-6-11(10-12)15(16,17)18/h5-7,10,13H,2-4,8-9H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1134 kcal/mol

Physical Properties
Molecular Weight: 300.324 g/mol	logS: -3.84989	SlogP: 4.8133	Reactive groups: 0

Topological Properties
Globularity: 0.0679684	Sterimol/B1: 2.23726	Sterimol/B2: 2.42264	Sterimol/B3: 4.77716
Sterimol/B4: 6.46908	Sterimol/L: 16.2488

Surface and Volume Properties
Accessible surface: 519.485	Positive charged surface: 308.44	Negative charged surface: 211.045	Volume: 271.375
Hydrophobic surface: 384.205	Hydrophilic surface: 135.28

Pharmacophoric Properties
Hydrogen bond donors: 1	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.