MMsINC Database Search


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

MMsINC code: MMs01215585

Type: Neutral
Formula: C₁₆H₂₃FN₂O₂

SMILES:

Fc1ccccc1C(=O)\N=C(/OCCC)\NCCC(C)C

InChI:

InChI=1/C16H23FN2O2/c1-4-11-21-16(18-10-9-12(2)3)19-15(20)13-7-5-6-8-14(13)17/h5-8,12H,4,9-11H2,1-3H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.0831 kcal/mol

Physical Properties
Molecular Weight: 294.37 g/mol	logS: -4.47329	SlogP: 3.3842	Reactive groups: 0

Topological Properties
Globularity: 0.0714335	Sterimol/B1: 2.46609	Sterimol/B2: 3.37277	Sterimol/B3: 3.85965
Sterimol/B4: 11.4277	Sterimol/L: 14.8817

Surface and Volume Properties
Accessible surface: 600.572	Positive charged surface: 398.786	Negative charged surface: 201.786	Volume: 297.625
Hydrophobic surface: 487.244	Hydrophilic surface: 113.328

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.