MMsINC Database Search


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MMsINC code: MMs01137396

Type: Neutral
Formula: C₂₂H₂₃FN₂O₃

SMILES:

Fc1ccccc1-n1c(cc(C(=O)NCCOC)c1C)-c1ccc(OC)cc1

InChI:

InChI=1/C22H23FN2O3/c1-15-18(22(26)24-12-13-27-2)14-21(16-8-10-17(28-3)11-9-16)25(15)20-7-5-4-6-19(20)23/h4-11,14H,12-13H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.333 kcal/mol

Physical Properties
Molecular Weight: 382.435 g/mol	logS: -4.88867	SlogP: 3.97662	Reactive groups: 0

Topological Properties
Globularity: 0.0492257	Sterimol/B1: 1.969	Sterimol/B2: 3.78112	Sterimol/B3: 3.87162
Sterimol/B4: 11.2837	Sterimol/L: 16.2768

Surface and Volume Properties
Accessible surface: 666.022	Positive charged surface: 457.768	Negative charged surface: 208.254	Volume: 370.375
Hydrophobic surface: 609.621	Hydrophilic surface: 56.401

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.