MMsINC Database Search


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MMsINC code: MMs00268964

Type: Neutral
Formula: C₂₂H₂₃FN₂O₃

SMILES:

Fc1cc(NC(=O)C=2C(=O)N(c3c(cccc3)C=2O)CCCCCC)ccc1

InChI:

InChI=1/C22H23FN2O3/c1-2-3-4-7-13-25-18-12-6-5-11-17(18)20(26)19(22(25)28)21(27)24-16-10-8-9-15(23)14-16/h5-6,8-12,14,26H,2-4,7,13H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1811 kcal/mol

Physical Properties
Molecular Weight: 382.435 g/mol	logS: -6.15892	SlogP: 4.6604	Reactive groups: 0

Topological Properties
Globularity: 0.0301501	Sterimol/B1: 2.19488	Sterimol/B2: 3.42295	Sterimol/B3: 4.489
Sterimol/B4: 9.77044	Sterimol/L: 19.4725

Surface and Volume Properties
Accessible surface: 664.547	Positive charged surface: 403.844	Negative charged surface: 260.703	Volume: 364.5
Hydrophobic surface: 550.927	Hydrophilic surface: 113.62

Pharmacophoric Properties
Hydrogen bond donors: 2	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.