MMsINC Database Search


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

MMsINC code: MMs02817202

Type: Neutral
Formula: C₁₉H₁₃FN₂O₂

SMILES:

Fc1ccc(cc1)-c1nc2c(n1CC)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C19H13FN2O2/c1-2-22-16-15(21-19(22)11-7-9-12(20)10-8-11)17(23)13-5-3-4-6-14(13)18(16)24/h3-10H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8645 kcal/mol

Physical Properties
Molecular Weight: 320.323 g/mol	logS: -5.99692	SlogP: 3.7509	Reactive groups: 0

Topological Properties
Globularity: 0.0185052	Sterimol/B1: 2.18102	Sterimol/B2: 2.47193	Sterimol/B3: 3.47798
Sterimol/B4: 7.42253	Sterimol/L: 16.5762

Surface and Volume Properties
Accessible surface: 519.726	Positive charged surface: 269.407	Negative charged surface: 250.319	Volume: 286.875
Hydrophobic surface: 419.286	Hydrophilic surface: 100.44

Pharmacophoric Properties
Hydrogen bond donors: 0	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.