MMsINC Database Search


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

MMsINC code: MMs01984325

Type: Neutral
Formula: C₂₀H₁₅F₃N₂O₂

SMILES:

FC(F)(F)c1cc(NC(=O)C2=CC=CN(Cc3ccccc3)C2=O)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9099 kcal/mol

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

Topological Properties
Globularity: 0.0442687	Sterimol/B1: 2.14084	Sterimol/B2: 2.61694	Sterimol/B3: 4.81634
Sterimol/B4: 8.24228	Sterimol/L: 16.4908

Surface and Volume Properties
Accessible surface: 595.442	Positive charged surface: 278.741	Negative charged surface: 316.701	Volume: 323.625
Hydrophobic surface: 430.725	Hydrophilic surface: 164.717

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.