MMsINC Database Search


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MMsINC code: MMs00875327

Type: Neutral
Formula: C₂₂H₁₈FN₃O₃

SMILES:

Fc1ccccc1-c1onc(n1)-c1ccc(nc1OCC)-c1cc(OC)ccc1

InChI:

InChI=1/C22H18FN3O3/c1-3-28-21-17(11-12-19(24-21)14-7-6-8-15(13-14)27-2)20-25-22(29-26-20)16-9-4-5-10-18(16)23/h4-13H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.014 kcal/mol

Physical Properties
Molecular Weight: 391.402 g/mol	logS: -8.20882	SlogP: 5.012	Reactive groups: 0

Topological Properties
Globularity: 0.00409601	Sterimol/B1: 2.21618	Sterimol/B2: 2.37257	Sterimol/B3: 2.53211
Sterimol/B4: 9.73281	Sterimol/L: 20.9253

Surface and Volume Properties
Accessible surface: 667.099	Positive charged surface: 407.568	Negative charged surface: 254.4	Volume: 362.875
Hydrophobic surface: 573.037	Hydrophilic surface: 94.062

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.