MMsINC Database Search


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MMsINC code: MMs03087768

Type: Neutral
Formula: C₂₁H₂₀F₃N₃O₂

SMILES:

FC(F)(F)c1cc(\N=C/2\Oc3cc(N(CC)CC)ccc3C=C\2C(=O)N)ccc1

InChI:

InChI=1/C21H20F3N3O2/c1-3-27(4-2)16-9-8-13-10-17(19(25)28)20(29-18(13)12-16)26-15-7-5-6-14(11-15)21(22,23)24/h5-12H,3-4H2,1-2H3,(H2,25,28)/b26-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.83 kcal/mol

Physical Properties
Molecular Weight: 403.404 g/mol	logS: -6.61616	SlogP: 4.8544	Reactive groups: 0

Topological Properties
Globularity: 0.0794082	Sterimol/B1: 3.60929	Sterimol/B2: 4.62198	Sterimol/B3: 5.5928
Sterimol/B4: 7.23099	Sterimol/L: 16.1252

Surface and Volume Properties
Accessible surface: 655.931	Positive charged surface: 357.616	Negative charged surface: 298.315	Volume: 359.625
Hydrophobic surface: 383.611	Hydrophilic surface: 272.32

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.