MMsINC Database Search


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

MMsINC code: MMs02004554

Type: Neutral
Formula: C₂₂H₂₀FN₃O₄

SMILES:

Fc1ccc(NC(=O)C(=O)c2c3c(n(c2)CC(=O)N2CCOCC2)cccc3)cc1

InChI:

InChI=1/C22H20FN3O4/c23-15-5-7-16(8-6-15)24-22(29)21(28)18-13-26(19-4-2-1-3-17(18)19)14-20(27)25-9-11-30-12-10-25/h1-8,13H,9-12,14H2,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.623 kcal/mol

Physical Properties
Molecular Weight: 409.417 g/mol	logS: -4.52317	SlogP: 2.727	Reactive groups: 0

Topological Properties
Globularity: 0.0493321	Sterimol/B1: 2.53501	Sterimol/B2: 3.49936	Sterimol/B3: 3.75284
Sterimol/B4: 10.5655	Sterimol/L: 16.9639

Surface and Volume Properties
Accessible surface: 675.846	Positive charged surface: 413.366	Negative charged surface: 256.636	Volume: 369.125
Hydrophobic surface: 563.001	Hydrophilic surface: 112.845

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.