MMsINC Database Search


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MMsINC code: MMs01189160

Type: Neutral
Formula: C₂₂H₂₃FN₂O₂

SMILES:

Fc1cc(ccc1)C(CC(=O)N1CCOCC1)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C22H23FN2O2/c1-24-15-20(18-7-2-3-8-21(18)24)19(16-5-4-6-17(23)13-16)14-22(26)25-9-11-27-12-10-25/h2-8,13,15,19H,9-12,14H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6397 kcal/mol

Physical Properties
Molecular Weight: 366.436 g/mol	logS: -3.78124	SlogP: 4.0574	Reactive groups: 0

Topological Properties
Globularity: 0.230536	Sterimol/B1: 2.2334	Sterimol/B2: 3.95937	Sterimol/B3: 7.44551
Sterimol/B4: 7.74015	Sterimol/L: 15.8656

Surface and Volume Properties
Accessible surface: 626.217	Positive charged surface: 427.286	Negative charged surface: 194.156	Volume: 353.75
Hydrophobic surface: 587.843	Hydrophilic surface: 38.374

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.