MMsINC Database Search


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MMsINC code: MMs01160103

Type: Neutral
Formula: C₂₂H₂₃FN₂O₂

SMILES:

Fc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCCCOC)-c1ccccc1

InChI:

InChI=1/C22H23FN2O2/c1-16-20(22(26)24-13-6-14-27-2)15-21(17-9-11-18(23)12-10-17)25(16)19-7-4-3-5-8-19/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2646 kcal/mol

Physical Properties
Molecular Weight: 366.436 g/mol	logS: -5.04006	SlogP: 4.35812	Reactive groups: 0

Topological Properties
Globularity: 0.0284596	Sterimol/B1: 1.969	Sterimol/B2: 3.37062	Sterimol/B3: 3.50237
Sterimol/B4: 9.63463	Sterimol/L: 19.2575

Surface and Volume Properties
Accessible surface: 656.592	Positive charged surface: 427.55	Negative charged surface: 229.042	Volume: 362.125
Hydrophobic surface: 602.285	Hydrophilic surface: 54.307

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.