MMsINC Database Search


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MMsINC code: MMs01544491

Type: Neutral
Formula: C₁₉H₁₉FN₂O₃

SMILES:

Fc1ccc(cc1)C1(NC(=O)N(CCOc2ccccc2)C1=O)CC

InChI:

InChI=1/C19H19FN2O3/c1-2-19(14-8-10-15(20)11-9-14)17(23)22(18(24)21-19)12-13-25-16-6-4-3-5-7-16/h3-11H,2,12-13H2,1H3,(H,21,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1396 kcal/mol

Physical Properties
Molecular Weight: 342.37 g/mol	logS: -4.47107	SlogP: 3.3733	Reactive groups: 0

Topological Properties
Globularity: 0.136819	Sterimol/B1: 2.60447	Sterimol/B2: 3.34912	Sterimol/B3: 4.23489
Sterimol/B4: 9.02555	Sterimol/L: 14.4678

Surface and Volume Properties
Accessible surface: 565.883	Positive charged surface: 321.508	Negative charged surface: 244.375	Volume: 318.875
Hydrophobic surface: 474.491	Hydrophilic surface: 91.392

Pharmacophoric Properties
Hydrogen bond donors: 1	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.