MMsINC Database Search


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MMsINC code: MMs00717513

Type: Neutral
Formula: C₂₂H₂₂F₃NO₂

SMILES:

FC(F)(F)C(=O)c1c2c(n(c1)CCOc1ccc(cc1)C(C)(C)C)cccc2

InChI:

InChI=1/C22H22F3NO2/c1-21(2,3)15-8-10-16(11-9-15)28-13-12-26-14-18(20(27)22(23,24)25)17-6-4-5-7-19(17)26/h4-11,14H,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.676 kcal/mol

Physical Properties
Molecular Weight: 389.417 g/mol	logS: -6.82099	SlogP: 6.4491	Reactive groups: 0

Topological Properties
Globularity: 0.0840852	Sterimol/B1: 3.9155	Sterimol/B2: 4.69676	Sterimol/B3: 4.77966
Sterimol/B4: 6.48761	Sterimol/L: 17.1594

Surface and Volume Properties
Accessible surface: 653.614	Positive charged surface: 332.981	Negative charged surface: 314.967	Volume: 359.75
Hydrophobic surface: 451.084	Hydrophilic surface: 202.53

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.