MMsINC Database Search


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MMsINC code: MMs02099708

Type: Neutral
Formula: C₂₀H₁₅F₃N₂O₂

SMILES:

FC(F)(F)c1cc(ccc1)CN1C=CC=C(C(=O)Nc2ccccc2)C1=O

InChI:

InChI=1/C20H15F3N2O2/c21-20(22,23)15-7-4-6-14(12-15)13-25-11-5-10-17(19(25)27)18(26)24-16-8-2-1-3-9-16/h1-12H,13H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1427 kcal/mol

Physical Properties
Molecular Weight: 372.346 g/mol	logS: -5.41482	SlogP: 4.7043	Reactive groups: 0

Topological Properties
Globularity: 0.0706055	Sterimol/B1: 3.15342	Sterimol/B2: 3.91924	Sterimol/B3: 4.35292
Sterimol/B4: 6.84777	Sterimol/L: 17.645

Surface and Volume Properties
Accessible surface: 592.965	Positive charged surface: 280.938	Negative charged surface: 312.027	Volume: 324.25
Hydrophobic surface: 430.455	Hydrophilic surface: 162.51

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.