MMsINC Database Search


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

MMsINC code: MMs02104920

Type: Neutral
Formula: C₂₀H₁₇F₂N₃O₂

SMILES:

Fc1cc(F)ccc1Oc1nc(nc(N2CCOCC2)c1)-c1ccccc1

InChI:

InChI=1/C20H17F2N3O2/c21-15-6-7-17(16(22)12-15)27-19-13-18(25-8-10-26-11-9-25)23-20(24-19)14-4-2-1-3-5-14/h1-7,12-13H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.416 kcal/mol

Physical Properties
Molecular Weight: 369.371 g/mol	logS: -6.18748	SlogP: 4.0507	Reactive groups: 0

Topological Properties
Globularity: 0.0651317	Sterimol/B1: 2.48323	Sterimol/B2: 3.61132	Sterimol/B3: 3.85345
Sterimol/B4: 9.10384	Sterimol/L: 15.7574

Surface and Volume Properties
Accessible surface: 598.11	Positive charged surface: 357.859	Negative charged surface: 234.16	Volume: 332.375
Hydrophobic surface: 552.115	Hydrophilic surface: 45.995

Pharmacophoric Properties
Hydrogen bond donors: 0	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.