MMsINC Database Search


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

MMsINC code: MMs00875391

Type: Neutral
Formula: C₂₂H₁₈FN₃O₃

SMILES:

Fc1ccc(cc1)-c1onc(n1)-c1ccc(nc1OCC)-c1cc(OC)ccc1

InChI:

InChI=1/C22H18FN3O3/c1-3-28-22-18(11-12-19(24-22)15-5-4-6-17(13-15)27-2)20-25-21(29-26-20)14-7-9-16(23)10-8-14/h4-13H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.189 kcal/mol

Physical Properties
Molecular Weight: 391.402 g/mol	logS: -8.20882	SlogP: 5.012	Reactive groups: 0

Topological Properties
Globularity: 0.00407541	Sterimol/B1: 2.21562	Sterimol/B2: 2.37266	Sterimol/B3: 2.53304
Sterimol/B4: 9.73631	Sterimol/L: 21.1948

Surface and Volume Properties
Accessible surface: 671.614	Positive charged surface: 401.76	Negative charged surface: 264.722	Volume: 362.75
Hydrophobic surface: 576.605	Hydrophilic surface: 95.009

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.