MMsINC Database Search


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MMsINC code: MMs01524112

Type: Neutral
Formula: C₂₀H₂₂F₂N₂O₃

SMILES:

Fc1ccc(F)cc1NC(=O)C(NC(=O)c1ccccc1OCC)C(C)C

InChI:

InChI=1/C20H22F2N2O3/c1-4-27-17-8-6-5-7-14(17)19(25)24-18(12(2)3)20(26)23-16-11-13(21)9-10-15(16)22/h5-12,18H,4H2,1-3H3,(H,23,26)(H,24,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.568 kcal/mol

Physical Properties
Molecular Weight: 376.403 g/mol	logS: -5.22574	SlogP: 3.7566	Reactive groups: 0

Topological Properties
Globularity: 0.0930254	Sterimol/B1: 2.31637	Sterimol/B2: 2.36062	Sterimol/B3: 6.52503
Sterimol/B4: 7.97124	Sterimol/L: 17.7294

Surface and Volume Properties
Accessible surface: 638.805	Positive charged surface: 378.289	Negative charged surface: 260.516	Volume: 346.25
Hydrophobic surface: 535.928	Hydrophilic surface: 102.877

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules: no related molecules available.