MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02105982

Type: Neutral
Formula: C₂₂H₁₉F₃N₂O₂

SMILES:

FC(F)(F)c1cc(ccc1)CN1C=CC=C(C(=O)Nc2cc(C)c(cc2)C)C1=O

InChI:

InChI=1/C22H19F3N2O2/c1-14-8-9-18(11-15(14)2)26-20(28)19-7-4-10-27(21(19)29)13-16-5-3-6-17(12-16)22(23,24)25/h3-12H,13H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.87 kcal/mol

Physical Properties
Molecular Weight: 400.4 g/mol	logS: -6.36266	SlogP: 5.32114	Reactive groups: 0

Topological Properties
Globularity: 0.0590383	Sterimol/B1: 2.90055	Sterimol/B2: 4.65086	Sterimol/B3: 4.67442
Sterimol/B4: 6.17035	Sterimol/L: 18.6357

Surface and Volume Properties
Accessible surface: 651.364	Positive charged surface: 320.374	Negative charged surface: 330.99	Volume: 357.5
Hydrophobic surface: 486.794	Hydrophilic surface: 164.57

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.