MMsINC Database Search


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MMsINC code: MMs02198569

Type: Neutral
Formula: C₂₃H₁₈FN₃O₃

SMILES:

Fc1cc(c2OCOCc2c1)CNc1ccccc1C1=Nc2c(NC1=O)cccc2

InChI:

InChI=1/C23H18FN3O3/c24-16-9-14(22-15(10-16)12-29-13-30-22)11-25-18-6-2-1-5-17(18)21-23(28)27-20-8-4-3-7-19(20)26-21/h1-10,25H,11-13H2,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.467 kcal/mol

Physical Properties
Molecular Weight: 403.413 g/mol	logS: -5.83961	SlogP: 4.91	Reactive groups: 0

Topological Properties
Globularity: 0.244474	Sterimol/B1: 2.79323	Sterimol/B2: 4.56629	Sterimol/B3: 5.52448
Sterimol/B4: 10.7108	Sterimol/L: 13.1262

Surface and Volume Properties
Accessible surface: 653.826	Positive charged surface: 395.059	Negative charged surface: 258.766	Volume: 365.375
Hydrophobic surface: 532.461	Hydrophilic surface: 121.365

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.