MMsINC Database Search


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MMsINC code: MMs01126521

Type: Neutral
Formula: C₂₁H₁₉F₃N₂O₂

SMILES:

FC(F)(F)c1ccc(NC(=O)N(Cc2occc2)CCc2ccccc2)cc1

InChI:

InChI=1/C21H19F3N2O2/c22-21(23,24)17-8-10-18(11-9-17)25-20(27)26(15-19-7-4-14-28-19)13-12-16-5-2-1-3-6-16/h1-11,14H,12-13,15H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1747 kcal/mol

Physical Properties
Molecular Weight: 388.389 g/mol	logS: -5.72759	SlogP: 6.15307	Reactive groups: 0

Topological Properties
Globularity: 0.0752195	Sterimol/B1: 2.96749	Sterimol/B2: 3.14435	Sterimol/B3: 4.3222
Sterimol/B4: 9.08345	Sterimol/L: 17.5984

Surface and Volume Properties
Accessible surface: 645.078	Positive charged surface: 300.707	Negative charged surface: 344.371	Volume: 351.375
Hydrophobic surface: 505.338	Hydrophilic surface: 139.74

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.