MMsINC Database Search


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

MMsINC code: MMs01680064

Type: Neutral
Formula: C₁₉H₁₆FN₃O₄

SMILES:

Fc1ccc(NC(=O)CN2C(=O)C3(NC2=O)CCOc2c3cccc2)cc1

InChI:

InChI=1/C19H16FN3O4/c20-12-5-7-13(8-6-12)21-16(24)11-23-17(25)19(22-18(23)26)9-10-27-15-4-2-1-3-14(15)19/h1-8H,9-11H2,(H,21,24)(H,22,26)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1217 kcal/mol

Physical Properties
Molecular Weight: 369.352 g/mol	logS: -4.49479	SlogP: 2.3055	Reactive groups: 0

Topological Properties
Globularity: 0.0546968	Sterimol/B1: 2.55156	Sterimol/B2: 3.06825	Sterimol/B3: 4.87759
Sterimol/B4: 7.23855	Sterimol/L: 17.6762

Surface and Volume Properties
Accessible surface: 588.923	Positive charged surface: 333.023	Negative charged surface: 255.9	Volume: 319.875
Hydrophobic surface: 454.374	Hydrophilic surface: 134.549

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.