MMsINC Database Search


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MMsINC code: MMs00858472

Type: Neutral
Formula: C₂₂H₁₆FN₃O₂

SMILES:

Fc1ccccc1-c1nc(Nc2cc3OCCOc3cc2)c2c(n1)cccc2

InChI:

InChI=1/C22H16FN3O2/c23-17-7-3-1-5-15(17)21-25-18-8-4-2-6-16(18)22(26-21)24-14-9-10-19-20(13-14)28-12-11-27-19/h1-10,13H,11-12H2,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.1 kcal/mol

Physical Properties
Molecular Weight: 373.387 g/mol	logS: -7.29624	SlogP: 4.9507	Reactive groups: 0

Topological Properties
Globularity: 0.0299057	Sterimol/B1: 2.56348	Sterimol/B2: 3.14641	Sterimol/B3: 3.22148
Sterimol/B4: 11.5539	Sterimol/L: 15.4531

Surface and Volume Properties
Accessible surface: 606.963	Positive charged surface: 375.845	Negative charged surface: 220.768	Volume: 340.125
Hydrophobic surface: 545.82	Hydrophilic surface: 61.143

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: 0

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Ions/Tautomers related molecules: no related molecules available.