MMsINC Database Search


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MMsINC code: MMs01244057

Type: Neutral
Formula: C₂₂H₂₀F₃N

SMILES:

FC(F)(F)c1cc(-n2c3c(CCCC3)c(-c3ccccc3)c2C)ccc1

InChI:

InChI=1/C22H20F3N/c1-15-21(16-8-3-2-4-9-16)19-12-5-6-13-20(19)26(15)18-11-7-10-17(14-18)22(23,24)25/h2-4,7-11,14H,5-6,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2216 kcal/mol

Physical Properties
Molecular Weight: 355.403 g/mol	logS: -6.4311	SlogP: 6.66176	Reactive groups: 0

Topological Properties
Globularity: 0.119718	Sterimol/B1: 2.50151	Sterimol/B2: 3.26456	Sterimol/B3: 4.71016
Sterimol/B4: 8.46797	Sterimol/L: 15.4479

Surface and Volume Properties
Accessible surface: 587.052	Positive charged surface: 324.41	Negative charged surface: 262.642	Volume: 337
Hydrophobic surface: 479.41	Hydrophilic surface: 107.642

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