MMsINC Database Search


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MMsINC code: MMs02090901

Type: Neutral
Formula: C₂₄H₂₃FN₂O₄

SMILES:

Fc1ccc(cc1)-c1c(C(OCC)=O)c([nH]c1C(=O)C(=O)N(CC)c1ccccc1)C

InChI:

InChI=1/C24H23FN2O4/c1-4-27(18-9-7-6-8-10-18)23(29)22(28)21-20(16-11-13-17(25)14-12-16)19(15(3)26-21)24(30)31-5-2/h6-14,26H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.63 kcal/mol

Physical Properties
Molecular Weight: 422.456 g/mol	logS: -6.24727	SlogP: 4.54172	Reactive groups: 0

Topological Properties
Globularity: 0.051111	Sterimol/B1: 3.07262	Sterimol/B2: 4.1016	Sterimol/B3: 4.40996
Sterimol/B4: 8.31327	Sterimol/L: 18.9365

Surface and Volume Properties
Accessible surface: 692.263	Positive charged surface: 411.993	Negative charged surface: 280.27	Volume: 395.5
Hydrophobic surface: 573.234	Hydrophilic surface: 119.029

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.