MMsINC Database Search


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MMsINC code: MMs01455039

Type: Neutral
Formula: C₂₁H₂₄F₃N₃O₃

SMILES:

FC(F)(F)c1cc(Nc2ncccc2C(OCC(=O)N(C(C)C)C(C)C)=O)ccc1

InChI:

InChI=1/C21H24F3N3O3/c1-13(2)27(14(3)4)18(28)12-30-20(29)17-9-6-10-25-19(17)26-16-8-5-7-15(11-16)21(22,23)24/h5-11,13-14H,12H2,1-4H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.402 kcal/mol

Physical Properties
Molecular Weight: 423.435 g/mol	logS: -4.87202	SlogP: 4.9577	Reactive groups: 0

Topological Properties
Globularity: 0.042987	Sterimol/B1: 2.38392	Sterimol/B2: 5.23097	Sterimol/B3: 5.42339
Sterimol/B4: 7.07101	Sterimol/L: 18.7095

Surface and Volume Properties
Accessible surface: 680.418	Positive charged surface: 372.367	Negative charged surface: 308.051	Volume: 380.375
Hydrophobic surface: 430.389	Hydrophilic surface: 250.029

Pharmacophoric Properties
Hydrogen bond donors: 1	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.