MMsINC Database Search


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MMsINC code: MMs03551572

Type: Neutral
Formula: C₂₄H₂₃FN₃O+

SMILES:

Fc1ccc(cc1)C(=O)NCc1[n+](c2c([nH]1)cccc2)Cc1cc(ccc1C)C

InChI:

InChI=1/C24H22FN3O/c1-16-7-8-17(2)19(13-16)15-28-22-6-4-3-5-21(22)27-23(28)14-26-24(29)18-9-11-20(25)12-10-18/h3-13H,14-15H2,1-2H3,(H,26,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7807 kcal/mol

Physical Properties
Molecular Weight: 388.466 g/mol	logS: -6.43077	SlogP: 4.72244	Reactive groups: 0

Topological Properties
Globularity: 0.159128	Sterimol/B1: 2.13636	Sterimol/B2: 4.4739	Sterimol/B3: 6.26508
Sterimol/B4: 8.33666	Sterimol/L: 16.6315

Surface and Volume Properties
Accessible surface: 683.228	Positive charged surface: 391.314	Negative charged surface: 291.914	Volume: 381.125
Hydrophobic surface: 599.446	Hydrophilic surface: 83.782

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.