MMsINC Database Search


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

MMsINC code: MMs02163195

Type: Neutral
Formula: C₁₆H₁₉F₃N₄O₂

SMILES:

FC(F)(F)c1nc(ncc1)NCCNCC(O)COc1ccccc1

InChI:

InChI=1/C16H19F3N4O2/c17-16(18,19)14-6-7-21-15(23-14)22-9-8-20-10-12(24)11-25-13-4-2-1-3-5-13/h1-7,12,20,24H,8-11H2,(H,21,22,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5576 kcal/mol

Physical Properties
Molecular Weight: 356.348 g/mol	logS: -3.30453	SlogP: 2.2483	Reactive groups: 0

Topological Properties
Globularity: 0.0112818	Sterimol/B1: 2.28741	Sterimol/B2: 3.38517	Sterimol/B3: 3.42005
Sterimol/B4: 5.06743	Sterimol/L: 22.0157

Surface and Volume Properties
Accessible surface: 638.039	Positive charged surface: 384.978	Negative charged surface: 253.061	Volume: 312.375
Hydrophobic surface: 412.136	Hydrophilic surface: 225.903

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.