MMsINC Database Search


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MMsINC code: MMs03342214

Type: Neutral
Formula: C₁₉H₁₆FN₂O₂+

SMILES:

Fc1ccc(cc1)C(=O)C[n+]1ccc(nc1)-c1cc(OC)ccc1

InChI:

InChI=1/C19H16FN2O2/c1-24-17-4-2-3-15(11-17)18-9-10-22(13-21-18)12-19(23)14-5-7-16(20)8-6-14/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)=89.1369 kcal/mol

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

Topological Properties
Globularity: 0.0382799	Sterimol/B1: 2.45017	Sterimol/B2: 3.21094	Sterimol/B3: 3.84136
Sterimol/B4: 5.75702	Sterimol/L: 19.5289

Surface and Volume Properties
Accessible surface: 581.809	Positive charged surface: 353.108	Negative charged surface: 223.166	Volume: 306.625
Hydrophobic surface: 491.408	Hydrophilic surface: 90.401

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

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Ions/Tautomers related molecules: no related molecules available.