MMsINC Database Search


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

MMsINC code: MMs03154282

Type: Neutral
Formula: C₂₂H₂₄F₃N₃O₂

SMILES:

FC(F)(F)c1ccc(cc1)CNc1ncc(n1CCOC)-c1ccc(OCC)cc1

InChI:

InChI=1/C22H24F3N3O2/c1-3-30-19-10-6-17(7-11-19)20-15-27-21(28(20)12-13-29-2)26-14-16-4-8-18(9-5-16)22(23,24)25/h4-11,15H,3,12-14H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7975 kcal/mol

Physical Properties
Molecular Weight: 419.447 g/mol	logS: -6.02117	SlogP: 6.0704	Reactive groups: 0

Topological Properties
Globularity: 0.031611	Sterimol/B1: 3.17652	Sterimol/B2: 4.10566	Sterimol/B3: 4.57786
Sterimol/B4: 6.68258	Sterimol/L: 22.2021

Surface and Volume Properties
Accessible surface: 713.003	Positive charged surface: 448.703	Negative charged surface: 264.299	Volume: 386.25
Hydrophobic surface: 537.151	Hydrophilic surface: 175.852

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.