MMsINC Database Search


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MMsINC code: MMs03385395

Type: Neutral
Formula: C₂₃H₂₃FN₃O+

SMILES:

Fc1ccccc1C[n+]1c2c(n(CCCOc3ccccc3)c1N)cccc2

InChI:

InChI=1/C23H22FN3O/c24-20-12-5-4-9-18(20)17-27-22-14-7-6-13-21(22)26(23(27)25)15-8-16-28-19-10-2-1-3-11-19/h1-7,9-14,25H,8,15-17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5499 kcal/mol

Physical Properties
Molecular Weight: 376.455 g/mol	logS: -6.0002	SlogP: 4.7003	Reactive groups: 0

Topological Properties
Globularity: 0.0545357	Sterimol/B1: 3.38421	Sterimol/B2: 4.11501	Sterimol/B3: 4.67318
Sterimol/B4: 7.05705	Sterimol/L: 19.27

Surface and Volume Properties
Accessible surface: 658.315	Positive charged surface: 404.864	Negative charged surface: 253.452	Volume: 372.875
Hydrophobic surface: 582.091	Hydrophilic surface: 76.224

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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.