MMsINC Database Search


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MMsINC code: MMs00148155

Type: Tautomer
Formula: C₂₄H₁₉FN₂O₄

SMILES:

Fc1ccc(cc1)C(=O)C=1C(N(Cc2cccnc2)C(=O)C=1O)c1cc(OC)ccc1

InChI:

InChI=1/C24H19FN2O4/c1-31-19-6-2-5-17(12-19)21-20(22(28)16-7-9-18(25)10-8-16)23(29)24(30)27(21)14-15-4-3-11-26-13-15/h2-13,21,29H,14H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0698 kcal/mol

Physical Properties
Molecular Weight: 418.424 g/mol	logS: -4.71772	SlogP: 4.3697	Reactive groups: 1

Topological Properties
Globularity: 0.33639	Sterimol/B1: 2.49236	Sterimol/B2: 2.83453	Sterimol/B3: 7.40452
Sterimol/B4: 10.1318	Sterimol/L: 14.7135

Surface and Volume Properties
Accessible surface: 664.374	Positive charged surface: 400.543	Negative charged surface: 263.831	Volume: 382.75
Hydrophobic surface: 530.89	Hydrophilic surface: 133.484

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs00148154
ASINEX-ZINC00676638