MMsINC Database Search


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

MMsINC code: MMs00566742

Type: Neutral
Formula: C₂₂H₁₉FN₂O

SMILES:

Fc1ccc(OCC\N=C\c2cc3c4c(n(c3cc2)C)cccc4)cc1

InChI:

InChI=1/C22H19FN2O/c1-25-21-5-3-2-4-19(21)20-14-16(6-11-22(20)25)15-24-12-13-26-18-9-7-17(23)8-10-18/h2-11,14-15H,12-13H2,1H3/b24-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7295 kcal/mol

Physical Properties
Molecular Weight: 346.405 g/mol	logS: -5.65605	SlogP: 5.3277	Reactive groups: 0

Topological Properties
Globularity: 0.049788	Sterimol/B1: 2.06902	Sterimol/B2: 3.65119	Sterimol/B3: 4.43513
Sterimol/B4: 7.4569	Sterimol/L: 19.3254

Surface and Volume Properties
Accessible surface: 637.063	Positive charged surface: 386.822	Negative charged surface: 239.12	Volume: 341.5
Hydrophobic surface: 617.209	Hydrophilic surface: 19.854

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.