MMsINC Database Search


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MMsINC code: MMs00248741

Type: Neutral
Formula: C₁₉H₂₂F₄N₂O₂

SMILES:

Fc1ccc(cc1)C(N(C(=O)C(F)(F)F)C1CC1)C(=O)NC1CCCCC1

InChI:

InChI=1/C19H22F4N2O2/c20-13-8-6-12(7-9-13)16(17(26)24-14-4-2-1-3-5-14)25(15-10-11-15)18(27)19(21,22)23/h6-9,14-16H,1-5,10-11H2,(H,24,26)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.947 kcal/mol

Physical Properties
Molecular Weight: 386.389 g/mol	logS: -4.99908	SlogP: 4.3844	Reactive groups: 0

Topological Properties
Globularity: 0.198917	Sterimol/B1: 3.49021	Sterimol/B2: 4.27545	Sterimol/B3: 5.46031
Sterimol/B4: 7.02713	Sterimol/L: 13.9957

Surface and Volume Properties
Accessible surface: 593.149	Positive charged surface: 335.258	Negative charged surface: 257.891	Volume: 337.25
Hydrophobic surface: 432.877	Hydrophilic surface: 160.272

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.