MMsINC Database Search


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

MMsINC code: MMs00448522

Type: Neutral
Formula: C₁₇H₁₈F₃NO

SMILES:

FC(F)(F)c1ccc(OC(CCNC)c2ccccc2)cc1

InChI:

InChI=1/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1847 kcal/mol

Physical Properties
Molecular Weight: 309.331 g/mol	logS: -4.22842	SlogP: 4.842	Reactive groups: 0

Topological Properties
Globularity: 0.134565	Sterimol/B1: 2.53369	Sterimol/B2: 3.32946	Sterimol/B3: 4.13989
Sterimol/B4: 8.53646	Sterimol/L: 14.9551

Surface and Volume Properties
Accessible surface: 551.11	Positive charged surface: 301.103	Negative charged surface: 250.007	Volume: 286.625
Hydrophobic surface: 421.161	Hydrophilic surface: 129.949

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00448523
AURORAFEINCHEMIE-ZINC01530637