MMsINC Database Search


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MMsINC code: MMs00671597

Type: Neutral
Formula: C₂₁H₂₃F₃N₂O

SMILES:

FC(F)(F)c1cc(N2CCN(CC2)C(=O)C(CC)c2ccccc2)ccc1

InChI:

InChI=1/C21H23F3N2O/c1-2-19(16-7-4-3-5-8-16)20(27)26-13-11-25(12-14-26)18-10-6-9-17(15-18)21(22,23)24/h3-10,15,19H,2,11-14H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.428 kcal/mol

Physical Properties
Molecular Weight: 376.422 g/mol	logS: -5.13062	SlogP: 4.8593	Reactive groups: 0

Topological Properties
Globularity: 0.100737	Sterimol/B1: 2.11822	Sterimol/B2: 2.2332	Sterimol/B3: 6.33378
Sterimol/B4: 7.80482	Sterimol/L: 16.7556

Surface and Volume Properties
Accessible surface: 612.835	Positive charged surface: 338.448	Negative charged surface: 274.387	Volume: 349.375
Hydrophobic surface: 459.526	Hydrophilic surface: 153.309

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.