MMsINC Database Search


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MMsINC code: MMs01544534

Type: Neutral
Formula: C₁₆H₂₀FN₃O₃

SMILES:

Fc1ccc(cc1)C1(NC(=O)N(CC(=O)NCCC)C1=O)CC

InChI:

InChI=1/C16H20FN3O3/c1-3-9-18-13(21)10-20-14(22)16(4-2,19-15(20)23)11-5-7-12(17)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,18,21)(H,19,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6782 kcal/mol

Physical Properties
Molecular Weight: 321.352 g/mol	logS: -3.3279	SlogP: 1.8205	Reactive groups: 0

Topological Properties
Globularity: 0.0782881	Sterimol/B1: 3.44056	Sterimol/B2: 4.33123	Sterimol/B3: 5.24715
Sterimol/B4: 6.13129	Sterimol/L: 15.1149

Surface and Volume Properties
Accessible surface: 559.685	Positive charged surface: 345.029	Negative charged surface: 214.656	Volume: 298
Hydrophobic surface: 398.388	Hydrophilic surface: 161.297

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.