MMsINC Database Search


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

MMsINC code: MMs00967877

Type: Neutral
Formula: C₁₉H₁₈FN₃O₂

SMILES:

Fc1ccccc1-c1nc(on1)CCC(=O)Nc1cc(ccc1)CC

InChI:

InChI=1/C19H18FN3O2/c1-2-13-6-5-7-14(12-13)21-17(24)10-11-18-22-19(23-25-18)15-8-3-4-9-16(15)20/h3-9,12H,2,10-11H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.801 kcal/mol

Physical Properties
Molecular Weight: 339.37 g/mol	logS: -6.38123	SlogP: 4.00934	Reactive groups: 0

Topological Properties
Globularity: 0.0431252	Sterimol/B1: 2.14055	Sterimol/B2: 3.01031	Sterimol/B3: 5.20719
Sterimol/B4: 6.11475	Sterimol/L: 20.5135

Surface and Volume Properties
Accessible surface: 625.175	Positive charged surface: 371.19	Negative charged surface: 253.985	Volume: 320.375
Hydrophobic surface: 511.555	Hydrophilic surface: 113.62

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.