MMsINC Database Search


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MMsINC code: MMs01167291

Type: Neutral
Formula: C₂₁H₂₄F₂N₂O₂

SMILES:

Fc1cc(ccc1F)Cn1c2c(CCCC2)c(C)c1C(=O)N1CCOCC1

InChI:

InChI=1/C21H24F2N2O2/c1-14-16-4-2-3-5-19(16)25(13-15-6-7-17(22)18(23)12-15)20(14)21(26)24-8-10-27-11-9-24/h6-7,12H,2-5,8-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.082 kcal/mol

Physical Properties
Molecular Weight: 374.431 g/mol	logS: -3.81379	SlogP: 3.74056	Reactive groups: 0

Topological Properties
Globularity: 0.187831	Sterimol/B1: 2.14755	Sterimol/B2: 3.60879	Sterimol/B3: 5.90761
Sterimol/B4: 8.43432	Sterimol/L: 14.1467

Surface and Volume Properties
Accessible surface: 589.568	Positive charged surface: 403.519	Negative charged surface: 186.049	Volume: 351.625
Hydrophobic surface: 551.634	Hydrophilic surface: 37.934

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.