MMsINC Database Search


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MMsINC code: MMs00785526

Type: Neutral
Formula: C₂₃H₁₈FN₃O

SMILES:

Fc1ccccc1\C=C(/NC(=O)c1cc(ccc1)C)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C23H18FN3O/c1-15-7-6-9-17(13-15)23(28)27-21(14-16-8-2-3-10-18(16)24)22-25-19-11-4-5-12-20(19)26-22/h2-14H,1H3,(H,25,26)(H,27,28)/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.132 kcal/mol

Physical Properties
Molecular Weight: 371.415 g/mol	logS: -6.6586	SlogP: 4.93852	Reactive groups: 0

Topological Properties
Globularity: 0.0686774	Sterimol/B1: 2.25195	Sterimol/B2: 5.19969	Sterimol/B3: 5.98901
Sterimol/B4: 6.1272	Sterimol/L: 16.7296

Surface and Volume Properties
Accessible surface: 625.678	Positive charged surface: 343.657	Negative charged surface: 282.021	Volume: 351.75
Hydrophobic surface: 573.058	Hydrophilic surface: 52.62

Pharmacophoric Properties
Hydrogen bond donors: 3	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.