MMsINC Database Search


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

MMsINC code: MMs00926395

Type: Neutral
Formula: C₁₉H₂₁F₃N₄O₃

SMILES:

FC(F)(F)c1nc(nc(c1)-c1cc(OC)ccc1)N1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C19H21F3N4O3/c1-3-29-18(27)26-9-7-25(8-10-26)17-23-15(12-16(24-17)19(20,21)22)13-5-4-6-14(11-13)28-2/h4-6,11-12H,3,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.693 kcal/mol

Physical Properties
Molecular Weight: 410.396 g/mol	logS: -5.09137	SlogP: 3.761	Reactive groups: 0

Topological Properties
Globularity: 0.0441925	Sterimol/B1: 2.35509	Sterimol/B2: 3.8686	Sterimol/B3: 5.36451
Sterimol/B4: 9.66229	Sterimol/L: 17.7052

Surface and Volume Properties
Accessible surface: 668.788	Positive charged surface: 426.887	Negative charged surface: 236.357	Volume: 358.25
Hydrophobic surface: 463.241	Hydrophilic surface: 205.547

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.