MMsINC Database Search


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MMsINC code: MMs03473317

Type: Neutral
Formula: C₂₁H₂₂F₃NO

SMILES:

FC(F)(F)c1ccc(cc1)C(=O)NC(\C=C\CCCC)c1ccccc1

InChI:

InChI=1/C21H22F3NO/c1-2-3-4-8-11-19(16-9-6-5-7-10-16)25-20(26)17-12-14-18(15-13-17)21(22,23)24/h5-15,19H,2-4H2,1H3,(H,25,26)/b11-8+/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7366 kcal/mol

Physical Properties
Molecular Weight: 361.407 g/mol	logS: -6.72775	SlogP: 6.3299	Reactive groups: 0

Topological Properties
Globularity: 0.0699117	Sterimol/B1: 2.96946	Sterimol/B2: 3.76085	Sterimol/B3: 4.06292
Sterimol/B4: 8.85837	Sterimol/L: 18.8477

Surface and Volume Properties
Accessible surface: 659.566	Positive charged surface: 349.336	Negative charged surface: 310.231	Volume: 345.5
Hydrophobic surface: 489.63	Hydrophilic surface: 169.936

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.