MMsINC Database Search


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

MMsINC code: MMs00993384

Type: Neutral
Formula: C₁₉H₂₁F₃N₄O

SMILES:

FC(F)(F)c1ccc(nc1)N1CCN(CC1)C(=O)Nc1c(cccc1C)C

InChI:

InChI=1/C19H21F3N4O/c1-13-4-3-5-14(2)17(13)24-18(27)26-10-8-25(9-11-26)16-7-6-15(12-23-16)19(20,21)22/h3-7,12H,8-11H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.123 kcal/mol

Physical Properties
Molecular Weight: 378.398 g/mol	logS: -3.6234	SlogP: 4.38284	Reactive groups: 0

Topological Properties
Globularity: 0.0531837	Sterimol/B1: 2.19817	Sterimol/B2: 3.4651	Sterimol/B3: 4.11132
Sterimol/B4: 7.05054	Sterimol/L: 18.8881

Surface and Volume Properties
Accessible surface: 610.934	Positive charged surface: 363.628	Negative charged surface: 247.306	Volume: 337.5
Hydrophobic surface: 465.686	Hydrophilic surface: 145.248

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.