MMsINC Database Search


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

MMsINC code: MMs01935280

Type: Neutral
Formula: C₁₆H₁₉FN₂O₂

SMILES:

Fc1cc2c([nH]cc2C(=O)CN2CC(OC(C2)C)C)cc1

InChI:

InChI=1/C16H19FN2O2/c1-10-7-19(8-11(2)21-10)9-16(20)14-6-18-15-4-3-12(17)5-13(14)15/h3-6,10-11,18H,7-9H2,1-2H3/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7051 kcal/mol

Physical Properties
Molecular Weight: 290.338 g/mol	logS: -3.11846	SlogP: 2.5989	Reactive groups: 0

Topological Properties
Globularity: 0.0369643	Sterimol/B1: 2.33895	Sterimol/B2: 3.1884	Sterimol/B3: 3.92468
Sterimol/B4: 5.6945	Sterimol/L: 16.2318

Surface and Volume Properties
Accessible surface: 522.897	Positive charged surface: 334.111	Negative charged surface: 183.419	Volume: 274.75
Hydrophobic surface: 406.073	Hydrophilic surface: 116.824

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.