MMsINC Database Search


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MMsINC code: MMs03361534

Type: Neutral
Formula: C₂₃H₁₆FN₃O

SMILES:

Fc1ccc(cc1)COc1cc(ccc1)\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C23H16FN3O/c24-19-10-8-16(9-11-19)15-28-20-5-3-4-17(13-20)12-18(14-25)23-26-21-6-1-2-7-22(21)27-23/h1-13H,15H2,(H,26,27)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6995 kcal/mol

Physical Properties
Molecular Weight: 369.399 g/mol	logS: -6.3839	SlogP: 5.61158	Reactive groups: 0

Topological Properties
Globularity: 0.0338262	Sterimol/B1: 3.25056	Sterimol/B2: 3.66982	Sterimol/B3: 3.84809
Sterimol/B4: 8.02935	Sterimol/L: 19.6292

Surface and Volume Properties
Accessible surface: 657.505	Positive charged surface: 342.944	Negative charged surface: 314.561	Volume: 352.25
Hydrophobic surface: 559.551	Hydrophilic surface: 97.954

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.