MMsINC Database Search


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

MMsINC code: MMs01706869

Type: Neutral
Formula: C₁₉H₂₀F₃N₃O₂

SMILES:

FC(F)(F)c1ccc(nc1)N1CCN(CC1)C(=O)CCc1ccccc1O

InChI:

InChI=1/C19H20F3N3O2/c20-19(21,22)15-6-7-17(23-13-15)24-9-11-25(12-10-24)18(27)8-5-14-3-1-2-4-16(14)26/h1-4,6-7,13,26H,5,8-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.462 kcal/mol

Physical Properties
Molecular Weight: 379.382 g/mol	logS: -2.98672	SlogP: 3.39887	Reactive groups: 0

Topological Properties
Globularity: 0.057768	Sterimol/B1: 2.81076	Sterimol/B2: 3.85363	Sterimol/B3: 4.76659
Sterimol/B4: 5.3831	Sterimol/L: 18.9942

Surface and Volume Properties
Accessible surface: 621.191	Positive charged surface: 368.453	Negative charged surface: 252.738	Volume: 335.625
Hydrophobic surface: 429.051	Hydrophilic surface: 192.14

Pharmacophoric Properties
Hydrogen bond donors: 1	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.