MMsINC Database Search


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

MMsINC code: MMs00872390

Type: Neutral
Formula: C₂₂H₁₈FN₃O₂

SMILES:

Fc1ccccc1-c1onc(n1)-c1ccc(nc1OCC)-c1ccc(cc1)C

InChI:

InChI=1/C22H18FN3O2/c1-3-27-21-17(12-13-19(24-21)15-10-8-14(2)9-11-15)20-25-22(28-26-20)16-6-4-5-7-18(16)23/h4-13H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.576 kcal/mol

Physical Properties
Molecular Weight: 375.403 g/mol	logS: -8.63236	SlogP: 5.31182	Reactive groups: 0

Topological Properties
Globularity: 0.00413754	Sterimol/B1: 2.26655	Sterimol/B2: 2.37593	Sterimol/B3: 2.51172
Sterimol/B4: 9.64737	Sterimol/L: 20.3737

Surface and Volume Properties
Accessible surface: 658.113	Positive charged surface: 375.282	Negative charged surface: 277.423	Volume: 354.375
Hydrophobic surface: 574.208	Hydrophilic surface: 83.905

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.