MMsINC Database Search


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MMsINC code: MMs02810331

Type: Neutral
Formula: C₂₂H₂₃F₂N₂O+

SMILES:

FC(F)Oc1ccc(cc1)-c1[n+]2c(n(c1)-c1ccc(cc1)C)CCCCC2

InChI:

InChI=1/C22H23F2N2O/c1-16-6-10-18(11-7-16)26-15-20(25-14-4-2-3-5-21(25)26)17-8-12-19(13-9-17)27-22(23)24/h6-13,15,22H,2-5,14H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.206 kcal/mol

Physical Properties
Molecular Weight: 369.435 g/mol	logS: -5.20094	SlogP: 5.75429	Reactive groups: 0

Topological Properties
Globularity: 0.0453366	Sterimol/B1: 3.16025	Sterimol/B2: 3.23	Sterimol/B3: 3.2445
Sterimol/B4: 8.24949	Sterimol/L: 18.5331

Surface and Volume Properties
Accessible surface: 619.127	Positive charged surface: 385.189	Negative charged surface: 233.938	Volume: 353.375
Hydrophobic surface: 504.754	Hydrophilic surface: 114.373

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.