MMsINC Database Search


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

MMsINC code: MMs01218334

Type: Neutral
Formula: C₂₂H₂₄F₃N₃O₂

SMILES:

FC(F)(F)c1ccc(cc1)CN(CC1ON=C(C1)c1ncccc1)C(=O)CC(C)C

InChI:

InChI=1/C22H24F3N3O2/c1-15(2)11-21(29)28(13-16-6-8-17(9-7-16)22(23,24)25)14-18-12-20(27-30-18)19-5-3-4-10-26-19/h3-10,15,18H,11-14H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.872 kcal/mol

Physical Properties
Molecular Weight: 419.447 g/mol	logS: -4.97348	SlogP: 5.2462	Reactive groups: 0

Topological Properties
Globularity: 0.0587402	Sterimol/B1: 2.5401	Sterimol/B2: 2.88157	Sterimol/B3: 4.91136
Sterimol/B4: 9.65652	Sterimol/L: 19.0855

Surface and Volume Properties
Accessible surface: 686.993	Positive charged surface: 395.483	Negative charged surface: 291.51	Volume: 385.375
Hydrophobic surface: 473.538	Hydrophilic surface: 213.455

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.