MMsINC Database Search


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MMsINC code: MMs02208727

Type: Neutral
Formula: C₂₄H₂₃F₃N₂O

SMILES:

FC(F)(F)c1cc(NC(=O)c2ccc(cc2)-c2ncc(cc2)CCCCC)ccc1

InChI:

InChI=1/C24H23F3N2O/c1-2-3-4-6-17-9-14-22(28-16-17)18-10-12-19(13-11-18)23(30)29-21-8-5-7-20(15-21)24(25,26)27/h5,7-16H,2-4,6H2,1H3,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.02 kcal/mol

Physical Properties
Molecular Weight: 412.455 g/mol	logS: -7.76981	SlogP: 7.06387	Reactive groups: 0

Topological Properties
Globularity: 0.0185232	Sterimol/B1: 2.44799	Sterimol/B2: 4.34772	Sterimol/B3: 4.36098
Sterimol/B4: 4.51393	Sterimol/L: 24.391

Surface and Volume Properties
Accessible surface: 720.446	Positive charged surface: 386.417	Negative charged surface: 328.437	Volume: 388.75
Hydrophobic surface: 543.879	Hydrophilic surface: 176.567

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.