MMsINC Database Search


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

MMsINC code: MMs00893516

Type: Neutral
Formula: C₂₂H₂₂FN₃O₃

SMILES:

Fc1ccc(cc1)-c1n(CC(=O)Nc2ncccc2C)c(C)c(c1)C(OCC)=O

InChI:

InChI=1/C22H22FN3O3/c1-4-29-22(28)18-12-19(16-7-9-17(23)10-8-16)26(15(18)3)13-20(27)25-21-14(2)6-5-11-24-21/h5-12H,4,13H2,1-3H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2201 kcal/mol

Physical Properties
Molecular Weight: 395.434 g/mol	logS: -4.64462	SlogP: 4.38784	Reactive groups: 0

Topological Properties
Globularity: 0.0991627	Sterimol/B1: 3.44247	Sterimol/B2: 3.77287	Sterimol/B3: 5.23867
Sterimol/B4: 8.80575	Sterimol/L: 18.221

Surface and Volume Properties
Accessible surface: 679.711	Positive charged surface: 420.013	Negative charged surface: 259.698	Volume: 372
Hydrophobic surface: 585.569	Hydrophilic surface: 94.142

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.