MMsINC Database Search


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

MMsINC code: MMs00947461

Type: Neutral
Formula: C₂₂H₁₇F₅N₄O

SMILES:

Fc1cc(ccc1)C(=O)N1CCN(CC1)c1nc(cc(n1)C(F)(F)F)-c1ccc(F)cc1

InChI:

InChI=1/C22H17F5N4O/c23-16-6-4-14(5-7-16)18-13-19(22(25,26)27)29-21(28-18)31-10-8-30(9-11-31)20(32)15-2-1-3-17(24)12-15/h1-7,12-13H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.148 kcal/mol

Physical Properties
Molecular Weight: 448.395 g/mol	logS: -6.99482	SlogP: 4.7145	Reactive groups: 0

Topological Properties
Globularity: 0.0591699	Sterimol/B1: 3.49264	Sterimol/B2: 3.91918	Sterimol/B3: 4.38545
Sterimol/B4: 8.68074	Sterimol/L: 17.4189

Surface and Volume Properties
Accessible surface: 664.661	Positive charged surface: 317.374	Negative charged surface: 341.257	Volume: 370.75
Hydrophobic surface: 495.756	Hydrophilic surface: 168.905

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.