MMsINC Database Search


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MMsINC code: MMs00978182

Type: Neutral
Formula: C₂₂H₁₇FN₂O₃

SMILES:

Fc1cc(NC(=O)c2c3c(CN(C3=O)c3ccc(OC)cc3)ccc2)ccc1

InChI:

InChI=1/C22H17FN2O3/c1-28-18-10-8-17(9-11-18)25-13-14-4-2-7-19(20(14)22(25)27)21(26)24-16-6-3-5-15(23)12-16/h2-12H,13H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.759 kcal/mol

Physical Properties
Molecular Weight: 376.387 g/mol	logS: -5.68663	SlogP: 4.5134	Reactive groups: 0

Topological Properties
Globularity: 0.012616	Sterimol/B1: 2.65971	Sterimol/B2: 3.00016	Sterimol/B3: 3.64661
Sterimol/B4: 8.32094	Sterimol/L: 18.9994

Surface and Volume Properties
Accessible surface: 625.355	Positive charged surface: 375.439	Negative charged surface: 249.917	Volume: 343.25
Hydrophobic surface: 559.513	Hydrophilic surface: 65.842

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.