MMsINC Database Search


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MMsINC code: MMs01704481

Type: Neutral
Formula: C₂₁H₂₁F₃N₂O₂

SMILES:

FC(F)(F)c1cc(ccc1)CC(=O)Nc1ccccc1C(=O)N1CCCCC1

InChI:

InChI=1/C21H21F3N2O2/c22-21(23,24)16-8-6-7-15(13-16)14-19(27)25-18-10-3-2-9-17(18)20(28)26-11-4-1-5-12-26/h2-3,6-10,13H,1,4-5,11-12,14H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.649 kcal/mol

Physical Properties
Molecular Weight: 390.405 g/mol	logS: -5.26718	SlogP: 4.82417	Reactive groups: 0

Topological Properties
Globularity: 0.0858293	Sterimol/B1: 2.58681	Sterimol/B2: 3.51095	Sterimol/B3: 4.98629
Sterimol/B4: 8.52927	Sterimol/L: 17.3009

Surface and Volume Properties
Accessible surface: 635.988	Positive charged surface: 359.606	Negative charged surface: 276.382	Volume: 351.75
Hydrophobic surface: 480.585	Hydrophilic surface: 155.403

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.