MMsINC Database Search


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

MMsINC code: MMs00239732

Type: Neutral
Formula: C₁₇H₁₈FN₃O₂

SMILES:

Fc1ccc(Nc2ncccc2C(=O)NCC2OCCC2)cc1

InChI:

InChI=1/C17H18FN3O2/c18-12-5-7-13(8-6-12)21-16-15(4-1-9-19-16)17(22)20-11-14-3-2-10-23-14/h1,4-9,14H,2-3,10-11H2,(H,19,21)(H,20,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2911 kcal/mol

Physical Properties
Molecular Weight: 315.348 g/mol	logS: -3.19445	SlogP: 2.8731	Reactive groups: 0

Topological Properties
Globularity: 0.0259818	Sterimol/B1: 2.52396	Sterimol/B2: 2.88065	Sterimol/B3: 3.42426
Sterimol/B4: 7.90873	Sterimol/L: 17.9869

Surface and Volume Properties
Accessible surface: 566.828	Positive charged surface: 378.897	Negative charged surface: 187.931	Volume: 292.75
Hydrophobic surface: 504.972	Hydrophilic surface: 61.856

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.