MMsINC Database Search


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MMsINC code: MMs02359223

Type: Neutral
Formula: C₂₀H₂₃F₃N₂O

SMILES:

FC(F)(F)c1cc(ccc1)CC(N(CC)C(=O)Nc1ccc(cc1)C)C

InChI:

InChI=1/C20H23F3N2O/c1-4-25(19(26)24-18-10-8-14(2)9-11-18)15(3)12-16-6-5-7-17(13-16)20(21,22)23/h5-11,13,15H,4,12H2,1-3H3,(H,24,26)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3863 kcal/mol

Physical Properties
Molecular Weight: 364.411 g/mol	logS: -5.33646	SlogP: 5.81029	Reactive groups: 0

Topological Properties
Globularity: 0.0675247	Sterimol/B1: 2.57052	Sterimol/B2: 2.81384	Sterimol/B3: 5.00775
Sterimol/B4: 7.43501	Sterimol/L: 18.7149

Surface and Volume Properties
Accessible surface: 618.214	Positive charged surface: 317.706	Negative charged surface: 300.509	Volume: 343.125
Hydrophobic surface: 454.567	Hydrophilic surface: 163.647

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.