MMsINC Database Search


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MMsINC code: MMs01763968

Type: Neutral
Formula: C₂₂H₂₂F₃N₂+

SMILES:

FC(F)(F)c1cc(-[n+]2cc(n3CCCCCc23)-c2ccc(cc2)C)ccc1

InChI:

InChI=1/C22H22F3N2/c1-16-9-11-17(12-10-16)20-15-27(21-8-3-2-4-13-26(20)21)19-7-5-6-18(14-19)22(23,24)25/h5-7,9-12,14-15H,2-4,8,13H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.4 kcal/mol

Physical Properties
Molecular Weight: 371.426 g/mol	logS: -6.12324	SlogP: 6.06329	Reactive groups: 0

Topological Properties
Globularity: 0.0705728	Sterimol/B1: 3.6227	Sterimol/B2: 3.80749	Sterimol/B3: 4.05107
Sterimol/B4: 8.51982	Sterimol/L: 16.2596

Surface and Volume Properties
Accessible surface: 616.5	Positive charged surface: 341.699	Negative charged surface: 274.8	Volume: 347.25
Hydrophobic surface: 486.311	Hydrophilic surface: 130.189

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