MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01319368

Type: Neutral
Formula: C₂₂H₁₆FN₃O

SMILES:

Fc1cc(ccc1)\C=C\C(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H16FN3O/c23-17-5-3-4-15(14-17)8-13-21(27)24-18-11-9-16(10-12-18)22-25-19-6-1-2-7-20(19)26-22/h1-14H,(H,24,27)(H,25,26)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1747 kcal/mol

Physical Properties
Molecular Weight: 357.388 g/mol	logS: -7.26103	SlogP: 5.0209	Reactive groups: 0

Topological Properties
Globularity: 0.00581616	Sterimol/B1: 2.42246	Sterimol/B2: 2.78793	Sterimol/B3: 4.25127
Sterimol/B4: 4.37	Sterimol/L: 22.4794

Surface and Volume Properties
Accessible surface: 638.241	Positive charged surface: 330.296	Negative charged surface: 307.946	Volume: 340
Hydrophobic surface: 557.481	Hydrophilic surface: 80.76

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.