MMsINC Database Search


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

MMsINC code: MMs01453261

Type: Neutral
Formula: C₂₂H₂₂FN₃O₄

SMILES:

Fc1ccc(-n2nc(-c3cc(OC)ccc3)c(c2)C(OCC(=O)NC(C)C)=O)cc1

InChI:

InChI=1/C22H22FN3O4/c1-14(2)24-20(27)13-30-22(28)19-12-26(17-9-7-16(23)8-10-17)25-21(19)15-5-4-6-18(11-15)29-3/h4-12,14H,13H2,1-3H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.767 kcal/mol

Physical Properties
Molecular Weight: 411.433 g/mol	logS: -5.48805	SlogP: 3.3684	Reactive groups: 0

Topological Properties
Globularity: 0.0269138	Sterimol/B1: 2.47737	Sterimol/B2: 4.1513	Sterimol/B3: 5.51235
Sterimol/B4: 10.2791	Sterimol/L: 18.5146

Surface and Volume Properties
Accessible surface: 722.434	Positive charged surface: 442.099	Negative charged surface: 280.335	Volume: 384.75
Hydrophobic surface: 570.529	Hydrophilic surface: 151.905

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.