MMsINC Database Search


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MMsINC code: MMs01551559

Type: Neutral
Formula: C₁₆H₂₁F₃N₂O

SMILES:

FC(F)(F)c1cc(NC(=O)CCN2CCCCCC2)ccc1

InChI:

InChI=1/C16H21F3N2O/c17-16(18,19)13-6-5-7-14(12-13)20-15(22)8-11-21-9-3-1-2-4-10-21/h5-7,12H,1-4,8-11H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0609 kcal/mol

Physical Properties
Molecular Weight: 314.351 g/mol	logS: -3.37925	SlogP: 4.2215	Reactive groups: 0

Topological Properties
Globularity: 0.051702	Sterimol/B1: 2.79026	Sterimol/B2: 2.84455	Sterimol/B3: 4.39649
Sterimol/B4: 6.02057	Sterimol/L: 16.7389

Surface and Volume Properties
Accessible surface: 545.992	Positive charged surface: 335.163	Negative charged surface: 210.83	Volume: 287.875
Hydrophobic surface: 403.491	Hydrophilic surface: 142.501

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01551560
ENAMINE-ZINC04747124