MMsINC Database Search


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MMsINC code: MMs03346608

Type: Neutral
Formula: C₁₉H₁₆FN₂O+

SMILES:

Fc1ccc(cc1)C(=O)C[n+]1ccc(nc1)-c1ccc(cc1)C

InChI:

InChI=1/C19H16FN2O/c1-14-2-4-15(5-3-14)18-10-11-22(13-21-18)12-19(23)16-6-8-17(20)9-7-16/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)=79.8524 kcal/mol

Physical Properties
Molecular Weight: 307.348 g/mol	logS: -5.42069	SlogP: 3.63292	Reactive groups: 0

Topological Properties
Globularity: 0.0424447	Sterimol/B1: 3.43966	Sterimol/B2: 3.50502	Sterimol/B3: 3.68265
Sterimol/B4: 4.0077	Sterimol/L: 19.5648

Surface and Volume Properties
Accessible surface: 567.589	Positive charged surface: 322.438	Negative charged surface: 239.841	Volume: 300.625
Hydrophobic surface: 489.065	Hydrophilic surface: 78.524

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.