MMsINC Database Search


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MMsINC code: MMs00197482

Type: Neutral
Formula: C₂₂H₁₉FN₄O₄

SMILES:

Fc1ccc(-n2nc3cc(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3n2)cc1

InChI:

InChI=1/C22H19FN4O4/c1-29-19-10-13(11-20(30-2)21(19)31-3)22(28)24-15-6-9-17-18(12-15)26-27(25-17)16-7-4-14(23)5-8-16/h4-12H,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.07 kcal/mol

Physical Properties
Molecular Weight: 422.416 g/mol	logS: -5.29064	SlogP: 3.8377	Reactive groups: 0

Topological Properties
Globularity: 0.0220927	Sterimol/B1: 2.09211	Sterimol/B2: 2.77714	Sterimol/B3: 3.99781
Sterimol/B4: 9.1784	Sterimol/L: 21.8881

Surface and Volume Properties
Accessible surface: 697.703	Positive charged surface: 458.766	Negative charged surface: 238.937	Volume: 378.5
Hydrophobic surface: 596.204	Hydrophilic surface: 101.499

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.