MMsINC Database Search


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

MMsINC code: MMs03042442

Type: Neutral
Formula: C₂₁H₂₃F₃N₂O₂

SMILES:

FC(F)(F)c1cc2c([nH]c(-c3ccc(OC)cc3OC)c2CCCCN)cc1

InChI:

InChI=1/C21H23F3N2O2/c1-27-14-7-8-16(19(12-14)28-2)20-15(5-3-4-10-25)17-11-13(21(22,23)24)6-9-18(17)26-20/h6-9,11-12,26H,3-5,10,25H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2495 kcal/mol

Physical Properties
Molecular Weight: 392.421 g/mol	logS: -5.3572	SlogP: 5.46377	Reactive groups: 0

Topological Properties
Globularity: 0.186853	Sterimol/B1: 2.50712	Sterimol/B2: 4.08839	Sterimol/B3: 7.05546
Sterimol/B4: 8.8339	Sterimol/L: 17.2134

Surface and Volume Properties
Accessible surface: 663.127	Positive charged surface: 435.112	Negative charged surface: 223.91	Volume: 359.875
Hydrophobic surface: 460.908	Hydrophilic surface: 202.219

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03042443
PUBCHEM-ZINC03688014