MMsINC Database Search


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

MMsINC code: MMs00841325

Type: Neutral
Formula: C₂₂H₂₁FN₃+

SMILES:

Fc1ccccc1Cn1c2c([nH+]c1CNc1ccc(cc1)C)cccc2

InChI:

InChI=1/C22H20FN3/c1-16-10-12-18(13-11-16)24-14-22-25-20-8-4-5-9-21(20)26(22)15-17-6-2-3-7-19(17)23/h2-13,24H,14-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9317 kcal/mol

Physical Properties
Molecular Weight: 346.429 g/mol	logS: -5.60718	SlogP: 5.09612	Reactive groups: 0

Topological Properties
Globularity: 0.0892026	Sterimol/B1: 3.16815	Sterimol/B2: 3.96274	Sterimol/B3: 4.27785
Sterimol/B4: 6.74011	Sterimol/L: 16.8976

Surface and Volume Properties
Accessible surface: 594.507	Positive charged surface: 377.445	Negative charged surface: 217.062	Volume: 350.25
Hydrophobic surface: 533.583	Hydrophilic surface: 60.924

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs00841326
CHEMDIV-ZINC00214142