MMsINC Database Search


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

MMsINC code: MMs02163336

Type: Neutral
Formula: C₁₇H₂₁F₃N₄O₃

SMILES:

FC(F)(F)c1nc(ncc1)NCCNCC(O)COc1ccc(OC)cc1

InChI:

InChI=1/C17H21F3N4O3/c1-26-13-2-4-14(5-3-13)27-11-12(25)10-21-8-9-23-16-22-7-6-15(24-16)17(18,19)20/h2-7,12,21,25H,8-11H2,1H3,(H,22,23,24)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0353 kcal/mol

Physical Properties
Molecular Weight: 386.374 g/mol	logS: -3.35491	SlogP: 2.2569	Reactive groups: 0

Topological Properties
Globularity: 0.0105329	Sterimol/B1: 2.44449	Sterimol/B2: 2.74286	Sterimol/B3: 3.45316
Sterimol/B4: 6.21099	Sterimol/L: 23.5429

Surface and Volume Properties
Accessible surface: 682.542	Positive charged surface: 446.264	Negative charged surface: 236.278	Volume: 338.625
Hydrophobic surface: 447.531	Hydrophilic surface: 235.011

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.