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MMsINC code: MMs00525643

Type: Tautomer
Formula: C₂₄H₁₉FN₂O₄

SMILES:

Fc1ccc(cc1)C(=O)C=1C(N(Cc2cccnc2)C(=O)C=1O)c1ccccc1OC

InChI:

InChI=1/C24H19FN2O4/c1-31-19-7-3-2-6-18(19)21-20(22(28)16-8-10-17(25)11-9-16)23(29)24(30)27(21)14-15-5-4-12-26-13-15/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)=98.0201 kcal/mol

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

Topological Properties
Globularity: 0.319069	Sterimol/B1: 2.41413	Sterimol/B2: 5.79183	Sterimol/B3: 6.90583
Sterimol/B4: 7.87228	Sterimol/L: 14.2157

Surface and Volume Properties
Accessible surface: 632.164	Positive charged surface: 372.842	Negative charged surface: 259.322	Volume: 384.125
Hydrophobic surface: 509.061	Hydrophilic surface: 123.103

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:

MMs00525642
CHEMBLOCK-ZINC01438382