MMsINC Database Search


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

MMsINC code: MMs01065834

Type: Neutral
Formula: C₂₃H₁₉FN₄O₃

SMILES:

Fc1ccc(-n2ncc(C(=O)Nc3cc(ccc3)C(OCC)=O)c2-n2cccc2)cc1

InChI:

InChI=1/C23H19FN4O3/c1-2-31-23(30)16-6-5-7-18(14-16)26-21(29)20-15-25-28(19-10-8-17(24)9-11-19)22(20)27-12-3-4-13-27/h3-15H,2H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.975 kcal/mol

Physical Properties
Molecular Weight: 418.428 g/mol	logS: -4.98505	SlogP: 4.2311	Reactive groups: 0

Topological Properties
Globularity: 0.0241415	Sterimol/B1: 2.79646	Sterimol/B2: 3.25334	Sterimol/B3: 3.92219
Sterimol/B4: 7.58853	Sterimol/L: 20.1686

Surface and Volume Properties
Accessible surface: 690.512	Positive charged surface: 392.597	Negative charged surface: 297.915	Volume: 383.25
Hydrophobic surface: 562.317	Hydrophilic surface: 128.195

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.