MMsINC Database Search


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MMsINC code: MMs00053502

Type: Neutral
Formula: C₂₃H₂₀FN₂O+

SMILES:

Fc1ccc(cc1)C(=O)C[n+]1ccc(cc1)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C23H20FN2O/c24-20-9-7-18(8-10-20)23(27)16-26-13-11-17(12-14-26)5-6-19-15-25-22-4-2-1-3-21(19)22/h1-4,7-15,25H,5-6,16H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0929 kcal/mol

Physical Properties
Molecular Weight: 359.424 g/mol	logS: -4.85834	SlogP: 4.52894	Reactive groups: 0

Topological Properties
Globularity: 0.0304915	Sterimol/B1: 2.55292	Sterimol/B2: 3.28446	Sterimol/B3: 4.06487
Sterimol/B4: 6.90118	Sterimol/L: 21.3876

Surface and Volume Properties
Accessible surface: 644.175	Positive charged surface: 374.229	Negative charged surface: 265.226	Volume: 351.875
Hydrophobic surface: 542.076	Hydrophilic surface: 102.099

Pharmacophoric Properties
Hydrogen bond donors: 1	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.