MMsINC Database Search


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MMsINC code: MMs00978183

Type: Neutral
Formula: C₂₂H₁₇FN₂O₃

SMILES:

Fc1ccc(NC(=O)c2c3c(CN(C3=O)c3ccc(OC)cc3)ccc2)cc1

InChI:

InChI=1/C22H17FN2O3/c1-28-18-11-9-17(10-12-18)25-13-14-3-2-4-19(20(14)22(25)27)21(26)24-16-7-5-15(23)6-8-16/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)=124.337 kcal/mol

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

Topological Properties
Globularity: 0.0109018	Sterimol/B1: 2.63683	Sterimol/B2: 2.89267	Sterimol/B3: 3.6823
Sterimol/B4: 8.33268	Sterimol/L: 18.9865

Surface and Volume Properties
Accessible surface: 619.184	Positive charged surface: 370.661	Negative charged surface: 248.523	Volume: 343.375
Hydrophobic surface: 555.975	Hydrophilic surface: 63.209

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.