MMsINC Database Search


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MMsINC code: MMs03343960

Type: Neutral
Formula: C₁₉H₁₆FN₂O₂+

SMILES:

Fc1ccc(cc1)-c1nc[n+](cc1)CC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C19H16FN2O2/c1-24-17-8-4-15(5-9-17)19(23)12-22-11-10-18(21-13-22)14-2-6-16(20)7-3-14/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)=90.0303 kcal/mol

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

Topological Properties
Globularity: 0.0404398	Sterimol/B1: 2.54288	Sterimol/B2: 3.64522	Sterimol/B3: 3.843
Sterimol/B4: 4.75077	Sterimol/L: 20.7024

Surface and Volume Properties
Accessible surface: 579.355	Positive charged surface: 352.441	Negative charged surface: 221.379	Volume: 305.375
Hydrophobic surface: 492.923	Hydrophilic surface: 86.432

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.