MMsINC Database Search


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

MMsINC code: MMs00431663

Type: Neutral
Formula: C₂₁H₁₇F₃NO+

SMILES:

FC(F)(F)c1cc(Oc2cc(ccc2)\C=C\c2[n+](cccc2)C)ccc1

InChI:

InChI=1/C21H17F3NO/c1-25-13-3-2-8-18(25)12-11-16-6-4-9-19(14-16)26-20-10-5-7-17(15-20)21(22,23)24/h2-15H,1H3/q+1/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.3 kcal/mol

Physical Properties
Molecular Weight: 356.367 g/mol	logS: -5.23582	SlogP: 6.1633	Reactive groups: 0

Topological Properties
Globularity: 0.092581	Sterimol/B1: 3.51622	Sterimol/B2: 4.62782	Sterimol/B3: 5.02
Sterimol/B4: 5.82852	Sterimol/L: 16.5954

Surface and Volume Properties
Accessible surface: 605.386	Positive charged surface: 312.6	Negative charged surface: 292.786	Volume: 328.25
Hydrophobic surface: 460.161	Hydrophilic surface: 145.225

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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.