MMsINC Database Search


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MMsINC code: MMs00681161

Type: Neutral
Formula: C₂₃H₁₈FN₃O

SMILES:

Fc1ccc(NC(=O)c2cn(nc2-c2ccc(cc2)C)-c2ccccc2)cc1

InChI:

InChI=1/C23H18FN3O/c1-16-7-9-17(10-8-16)22-21(15-27(26-22)20-5-3-2-4-6-20)23(28)25-19-13-11-18(24)12-14-19/h2-15H,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.295 kcal/mol

Physical Properties
Molecular Weight: 371.415 g/mol	logS: -6.67286	SlogP: 5.23912	Reactive groups: 0

Topological Properties
Globularity: 0.0288971	Sterimol/B1: 2.12495	Sterimol/B2: 2.72854	Sterimol/B3: 3.216
Sterimol/B4: 12.4689	Sterimol/L: 16.8724

Surface and Volume Properties
Accessible surface: 650.566	Positive charged surface: 332.737	Negative charged surface: 317.83	Volume: 356.125
Hydrophobic surface: 597.953	Hydrophilic surface: 52.613

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.