MMsINC Database Search


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MMsINC code: MMs02166678

Type: Neutral
Formula: C₂₁H₂₄F₃N₃O₃

SMILES:

FC(F)(F)c1nc2c(cccc2)c(N2CCN(CC2)C(=O)CC(CC(O)=O)(C)C)c1

InChI:

InChI=1/C21H24F3N3O3/c1-20(2,13-19(29)30)12-18(28)27-9-7-26(8-10-27)16-11-17(21(22,23)24)25-15-6-4-3-5-14(15)16/h3-6,11H,7-10,12-13H2,1-2H3,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.682 kcal/mol

Physical Properties
Molecular Weight: 423.435 g/mol	logS: -4.31761	SlogP: 4.1047	Reactive groups: 0

Topological Properties
Globularity: 0.0620222	Sterimol/B1: 3.26541	Sterimol/B2: 3.98836	Sterimol/B3: 4.30989
Sterimol/B4: 6.915	Sterimol/L: 19.0566

Surface and Volume Properties
Accessible surface: 653.931	Positive charged surface: 380.152	Negative charged surface: 270.053	Volume: 372.375
Hydrophobic surface: 393.562	Hydrophilic surface: 260.369

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.