MMsINC Database Search


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

MMsINC code: MMs00367368

Type: Neutral
Formula: C₁₆H₁₉FN₂O₂

SMILES:

Fc1ccc(N2CC(CC2=O)C(=O)N2CCCCC2)cc1

InChI:

InChI=1/C16H19FN2O2/c17-13-4-6-14(7-5-13)19-11-12(10-15(19)20)16(21)18-8-2-1-3-9-18/h4-7,12H,1-3,8-11H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3968 kcal/mol

Physical Properties
Molecular Weight: 290.338 g/mol	logS: -2.38393	SlogP: 2.1911	Reactive groups: 0

Topological Properties
Globularity: 0.0402782	Sterimol/B1: 2.90572	Sterimol/B2: 3.14228	Sterimol/B3: 3.72362
Sterimol/B4: 5.11694	Sterimol/L: 16.2752

Surface and Volume Properties
Accessible surface: 502.377	Positive charged surface: 328.523	Negative charged surface: 173.854	Volume: 273.875
Hydrophobic surface: 439.156	Hydrophilic surface: 63.221

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.