MMsINC Database Search


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

MMsINC code: MMs03053632

Type: Neutral
Formula: C₂₀H₁₈F₃N₃O₂

SMILES:

FC(F)(F)c1ccccc1-n1nc(c2CCNc12)-c1ccc(OC)cc1OC

InChI:

InChI=1/C20H18F3N3O2/c1-27-12-7-8-13(17(11-12)28-2)18-14-9-10-24-19(14)26(25-18)16-6-4-3-5-15(16)20(21,22)23/h3-8,11,24H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=211.764 kcal/mol

Physical Properties
Molecular Weight: 389.377 g/mol	logS: -5.38287	SlogP: 4.85477	Reactive groups: 0

Topological Properties
Globularity: 0.0151617	Sterimol/B1: 2.60987	Sterimol/B2: 2.80356	Sterimol/B3: 5.91451
Sterimol/B4: 6.17107	Sterimol/L: 17.4211

Surface and Volume Properties
Accessible surface: 582.745	Positive charged surface: 373.615	Negative charged surface: 209.13	Volume: 337
Hydrophobic surface: 469.99	Hydrophilic surface: 112.755

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.