MMsINC Database Search


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MMsINC code: MMs01152369

Type: Neutral
Formula: C₂₂H₂₃FN₂O₂

SMILES:

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

InChI:

InChI=1/C22H23FN2O2/c1-4-13-24-22(26)18-14-21(16-9-11-17(27-3)12-10-16)25(15(18)2)20-8-6-5-7-19(20)23/h5-12,14H,4,13H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.269 kcal/mol

Physical Properties
Molecular Weight: 366.436 g/mol	logS: -5.27501	SlogP: 4.74022	Reactive groups: 0

Topological Properties
Globularity: 0.0433566	Sterimol/B1: 3.53023	Sterimol/B2: 3.95785	Sterimol/B3: 5.62081
Sterimol/B4: 7.02992	Sterimol/L: 16.3542

Surface and Volume Properties
Accessible surface: 644.467	Positive charged surface: 416.058	Negative charged surface: 228.409	Volume: 362
Hydrophobic surface: 568.785	Hydrophilic surface: 75.682

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.