MMsINC Database Search


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MMsINC code: MMs02004552

Type: Neutral
Formula: C₂₂H₂₀FN₃O₄

SMILES:

Fc1ccccc1NC(=O)C(=O)c1c2c(n(c1)CC(=O)N1CCOCC1)cccc2

InChI:

InChI=1/C22H20FN3O4/c23-17-6-2-3-7-18(17)24-22(29)21(28)16-13-26(19-8-4-1-5-15(16)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)=126.813 kcal/mol

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

Topological Properties
Globularity: 0.0492934	Sterimol/B1: 2.53372	Sterimol/B2: 3.49232	Sterimol/B3: 3.76246
Sterimol/B4: 10.5618	Sterimol/L: 16.967

Surface and Volume Properties
Accessible surface: 673.579	Positive charged surface: 413.141	Negative charged surface: 254.595	Volume: 370
Hydrophobic surface: 563.193	Hydrophilic surface: 110.386

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

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Ions/Tautomers related molecules: no related molecules available.