MMsINC Database Search


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

MMsINC code: MMs03342174

Type: Neutral
Formula: C₁₉H₁₆FN₂O₂+

SMILES:

Fc1ccccc1-c1nc[n+](cc1)CC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C19H16FN2O2/c1-24-15-6-4-5-14(11-15)19(23)12-22-10-9-18(21-13-22)16-7-2-3-8-17(16)20/h2-11,13H,12H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2812 kcal/mol

Physical Properties
Molecular Weight: 323.347 g/mol	logS: -4.99715	SlogP: 3.3331	Reactive groups: 0

Topological Properties
Globularity: 0.047401	Sterimol/B1: 2.4516	Sterimol/B2: 3.78851	Sterimol/B3: 3.79128
Sterimol/B4: 5.76783	Sterimol/L: 19.32

Surface and Volume Properties
Accessible surface: 576.273	Positive charged surface: 362.546	Negative charged surface: 208.537	Volume: 305.25
Hydrophobic surface: 489.777	Hydrophilic surface: 86.496

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.