MMsINC Database Search


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MMsINC code: MMs01108128

Type: Neutral
Formula: C₁₆H₁₄FN₂O+

SMILES:

Fc1ccc(cc1)-c1oc(nc1)-c1ccc[n+](c1)CC

InChI:

InChI=1/C16H14FN2O/c1-2-19-9-3-4-13(11-19)16-18-10-15(20-16)12-5-7-14(17)8-6-12/h3-11H,2H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1914 kcal/mol

Physical Properties
Molecular Weight: 269.299 g/mol	logS: -4.51392	SlogP: 3.7215	Reactive groups: 0

Topological Properties
Globularity: 0.0151429	Sterimol/B1: 2.06318	Sterimol/B2: 3.02639	Sterimol/B3: 3.45205
Sterimol/B4: 5.98164	Sterimol/L: 16.857

Surface and Volume Properties
Accessible surface: 514.965	Positive charged surface: 333.203	Negative charged surface: 181.762	Volume: 260.375
Hydrophobic surface: 431.882	Hydrophilic surface: 83.083

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.