MMsINC Database Search


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MMsINC code: MMs00967865

Type: Neutral
Formula: C₁₇H₂₂FN₃O₃

SMILES:

Fc1ccccc1-c1nc(on1)CCC(=O)NCCCOC(C)C

InChI:

InChI=1/C17H22FN3O3/c1-12(2)23-11-5-10-19-15(22)8-9-16-20-17(21-24-16)13-6-3-4-7-14(13)18/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7221 kcal/mol

Physical Properties
Molecular Weight: 335.379 g/mol	logS: -4.56706	SlogP: 2.73957	Reactive groups: 0

Topological Properties
Globularity: 0.0269305	Sterimol/B1: 2.82979	Sterimol/B2: 2.97685	Sterimol/B3: 4.15067
Sterimol/B4: 5.62496	Sterimol/L: 22.2315

Surface and Volume Properties
Accessible surface: 652.192	Positive charged surface: 433.559	Negative charged surface: 218.633	Volume: 323.5
Hydrophobic surface: 508.387	Hydrophilic surface: 143.805

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.