MMsINC Database Search


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

MMsINC code: MMs00039708

Type: Neutral
Formula: C₁₉H₁₇FN₂O₃

SMILES:

Fc1ccccc1-c1cc2c(NC(=O)C3N(CCC3OC)C2=O)cc1

InChI:

InChI=1/C19H17FN2O3/c1-25-16-8-9-22-17(16)18(23)21-15-7-6-11(10-13(15)19(22)24)12-4-2-3-5-14(12)20/h2-7,10,16-17H,8-9H2,1H3,(H,21,23)/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.823 kcal/mol

Physical Properties
Molecular Weight: 340.354 g/mol	logS: -4.99056	SlogP: 2.6743	Reactive groups: 0

Topological Properties
Globularity: 0.0621514	Sterimol/B1: 2.55088	Sterimol/B2: 3.40878	Sterimol/B3: 4.529
Sterimol/B4: 5.53393	Sterimol/L: 17.1805

Surface and Volume Properties
Accessible surface: 561.741	Positive charged surface: 368.472	Negative charged surface: 188.552	Volume: 310.625
Hydrophobic surface: 475.966	Hydrophilic surface: 85.775

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.