MMsINC Database Search


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MMsINC code: MMs00430061

Type: Neutral
Formula: C₂₀H₂₃F₃N₂O₂

SMILES:

FC(F)(F)c1cc(ccc1)CN1C=C(C=C(NC(=O)C(CC)CC)C1=O)C

InChI:

InChI=1/C20H23F3N2O2/c1-4-15(5-2)18(26)24-17-9-13(3)11-25(19(17)27)12-14-7-6-8-16(10-14)20(21,22)23/h6-11,15H,4-5,12H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.134 kcal/mol

Physical Properties
Molecular Weight: 380.41 g/mol	logS: -5.10521	SlogP: 4.9656	Reactive groups: 0

Topological Properties
Globularity: 0.0825086	Sterimol/B1: 2.27952	Sterimol/B2: 4.62238	Sterimol/B3: 5.53563
Sterimol/B4: 6.38889	Sterimol/L: 17.7991

Surface and Volume Properties
Accessible surface: 635.671	Positive charged surface: 345.446	Negative charged surface: 290.225	Volume: 346.75
Hydrophobic surface: 426.614	Hydrophilic surface: 209.057

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.