MMsINC Database Search


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MMsINC code: MMs01428426

Type: Neutral
Formula: C₂₀H₂₂F₃N₃O₂

SMILES:

FC(F)(F)c1cc(NC(=O)CN(CC(=O)Nc2c(cccc2C)C)C)ccc1

InChI:

InChI=1/C20H22F3N3O2/c1-13-6-4-7-14(2)19(13)25-18(28)12-26(3)11-17(27)24-16-9-5-8-15(10-16)20(21,22)23/h4-10H,11-12H2,1-3H3,(H,24,27)(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.246 kcal/mol

Physical Properties
Molecular Weight: 393.409 g/mol	logS: -4.85878	SlogP: 4.14274	Reactive groups: 0

Topological Properties
Globularity: 0.0612582	Sterimol/B1: 2.25693	Sterimol/B2: 2.79251	Sterimol/B3: 5.63373
Sterimol/B4: 6.55557	Sterimol/L: 20.173

Surface and Volume Properties
Accessible surface: 652.271	Positive charged surface: 367.679	Negative charged surface: 284.592	Volume: 356.375
Hydrophobic surface: 482.536	Hydrophilic surface: 169.735

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.