MMsINC Database Search


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MMsINC code: MMs00237651

Type: Neutral
Formula: C₂₁H₂₀FN₃O₃

SMILES:

Fc1ccc(cc1)CNC(=O)c1ccc(nc1)Nc1cc(OC)c(OC)cc1

InChI:

InChI=1/C21H20FN3O3/c1-27-18-9-8-17(11-19(18)28-2)25-20-10-5-15(13-23-20)21(26)24-12-14-3-6-16(22)7-4-14/h3-11,13H,12H2,1-2H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.122 kcal/mol

Physical Properties
Molecular Weight: 381.407 g/mol	logS: -4.36809	SlogP: 4.1779	Reactive groups: 0

Topological Properties
Globularity: 0.0517978	Sterimol/B1: 2.39373	Sterimol/B2: 2.61658	Sterimol/B3: 4.96372
Sterimol/B4: 9.88841	Sterimol/L: 18.0138

Surface and Volume Properties
Accessible surface: 672.632	Positive charged surface: 455.266	Negative charged surface: 217.367	Volume: 356
Hydrophobic surface: 577.54	Hydrophilic surface: 95.092

Pharmacophoric Properties
Hydrogen bond donors: 2	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.