MMsINC Database Search


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

MMsINC code: MMs03010515

Type: Neutral
Formula: C₁₈H₁₅F₃N₂O₂

SMILES:

FC(F)(F)/C(=N\c1cc2c3c(n(c2cc1)CC)cccc3)/C(OC)=O

InChI:

InChI=1/C18H15F3N2O2/c1-3-23-14-7-5-4-6-12(14)13-10-11(8-9-15(13)23)22-16(17(24)25-2)18(19,20)21/h4-10H,3H2,1-2H3/b22-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7098 kcal/mol

Physical Properties
Molecular Weight: 348.324 g/mol	logS: -5.68948	SlogP: 5.3085	Reactive groups: 0

Topological Properties
Globularity: 0.057975	Sterimol/B1: 2.26338	Sterimol/B2: 2.72319	Sterimol/B3: 5.10023
Sterimol/B4: 8.275	Sterimol/L: 15.5778

Surface and Volume Properties
Accessible surface: 558.668	Positive charged surface: 309.065	Negative charged surface: 240.645	Volume: 301.625
Hydrophobic surface: 406.5	Hydrophilic surface: 152.168

Pharmacophoric Properties
Hydrogen bond donors: 0	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.