MMsINC Database Search


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

MMsINC code: MMs01590830

Type: Neutral
Formula: C₁₇H₁₆FNO

SMILES:

Fc1cc(ccc1)\C=C\C(=O)c1ccc(N(C)C)cc1

InChI:

InChI=1/C17H16FNO/c1-19(2)16-9-7-14(8-10-16)17(20)11-6-13-4-3-5-15(18)12-13/h3-12H,1-2H3/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7086 kcal/mol

Physical Properties
Molecular Weight: 269.319 g/mol	logS: -4.1859	SlogP: 3.7878	Reactive groups: 1

Topological Properties
Globularity: 0.00460775	Sterimol/B1: 2.37532	Sterimol/B2: 2.5146	Sterimol/B3: 4.23838
Sterimol/B4: 5.02799	Sterimol/L: 17.2062

Surface and Volume Properties
Accessible surface: 521.698	Positive charged surface: 302.182	Negative charged surface: 219.517	Volume: 270.25
Hydrophobic surface: 487.145	Hydrophilic surface: 34.553

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.