MMsINC Database Search


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MMsINC code: MMs03121237

Type: Neutral
Formula: C₂₁H₁₇F₃N₂O₂

SMILES:

FC(F)(F)c1cc(ccc1)C(O\N=C/1\CCCc2n(c3c(c\12)cccc3)C)=O

InChI:

InChI=1/C21H17F3N2O2/c1-26-17-10-3-2-8-15(17)19-16(9-5-11-18(19)26)25-28-20(27)13-6-4-7-14(12-13)21(22,23)24/h2-4,6-8,10,12H,5,9,11H2,1H3/b25-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.425 kcal/mol

Physical Properties
Molecular Weight: 386.373 g/mol	logS: -5.64196	SlogP: 5.76517	Reactive groups: 0

Topological Properties
Globularity: 0.0409401	Sterimol/B1: 3.02162	Sterimol/B2: 3.31254	Sterimol/B3: 4.03849
Sterimol/B4: 7.29271	Sterimol/L: 16.0479

Surface and Volume Properties
Accessible surface: 582.354	Positive charged surface: 305.062	Negative charged surface: 273.3	Volume: 336.75
Hydrophobic surface: 420.093	Hydrophilic surface: 162.261

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.