MMsINC Database Search


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MMsINC code: MMs00245247

Type: Neutral
Formula: C₂₁H₁₉F₃N₂O₂

SMILES:

FC(F)(F)C(=O)N(CC1=Cc2c(NC1=O)cc(cc2)C)Cc1ccc(cc1)C

InChI:

InChI=1/C21H19F3N2O2/c1-13-3-6-15(7-4-13)11-26(20(28)21(22,23)24)12-17-10-16-8-5-14(2)9-18(16)25-19(17)27/h3-10H,11-12H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7627 kcal/mol

Physical Properties
Molecular Weight: 388.389 g/mol	logS: -6.09009	SlogP: 4.91634	Reactive groups: 0

Topological Properties
Globularity: 0.0531547	Sterimol/B1: 2.68384	Sterimol/B2: 2.89198	Sterimol/B3: 4.15205
Sterimol/B4: 7.79338	Sterimol/L: 18.3781

Surface and Volume Properties
Accessible surface: 610.543	Positive charged surface: 316.046	Negative charged surface: 294.497	Volume: 345.75
Hydrophobic surface: 433.227	Hydrophilic surface: 177.316

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: no related molecules available.