MMsINC Database Search


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MMsINC code: MMs01260258

Type: Neutral
Formula: C₂₃H₁₉F₃N₂O₂

SMILES:

FC(F)(F)c1cc(ccc1)CNC(=O)CNC(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C23H19F3N2O2/c24-23(25,26)20-8-4-5-16(13-20)14-27-21(29)15-28-22(30)19-11-9-18(10-12-19)17-6-2-1-3-7-17/h1-13H,14-15H2,(H,27,29)(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.835 kcal/mol

Physical Properties
Molecular Weight: 412.411 g/mol	logS: -6.95441	SlogP: 4.9965	Reactive groups: 0

Topological Properties
Globularity: 0.0268115	Sterimol/B1: 3.47795	Sterimol/B2: 3.96222	Sterimol/B3: 4.40467
Sterimol/B4: 5.56279	Sterimol/L: 23.1648

Surface and Volume Properties
Accessible surface: 701.209	Positive charged surface: 321.21	Negative charged surface: 368.928	Volume: 369.75
Hydrophobic surface: 497.649	Hydrophilic surface: 203.56

Pharmacophoric Properties
Hydrogen bond donors: 2	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.