MMsINC Database Search


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MMsINC code: MMs01210626

Type: Neutral
Formula: C₂₂H₂₁F₃N₂O

SMILES:

Fc1cc(ccc1F)Cn1c(C(=O)Nc2cc(F)ccc2)c(C)c(CC)c1C

InChI:

InChI=1/C22H21F3N2O/c1-4-18-13(2)21(22(28)26-17-7-5-6-16(23)11-17)27(14(18)3)12-15-8-9-19(24)20(25)10-15/h5-11H,4,12H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.185 kcal/mol

Physical Properties
Molecular Weight: 386.417 g/mol	logS: -5.64741	SlogP: 5.65161	Reactive groups: 0

Topological Properties
Globularity: 0.114195	Sterimol/B1: 2.47557	Sterimol/B2: 4.54015	Sterimol/B3: 5.23179
Sterimol/B4: 7.12813	Sterimol/L: 15.5419

Surface and Volume Properties
Accessible surface: 593.745	Positive charged surface: 308.476	Negative charged surface: 285.269	Volume: 356.375
Hydrophobic surface: 535.422	Hydrophilic surface: 58.323

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.