MMsINC Database Search


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MMsINC code: MMs01152606

Type: Neutral
Formula: C₂₂H₂₁FN₂O₂

SMILES:

Fc1ccccc1-n1c(cc(C(=O)N2CCOCC2)c1C)-c1ccccc1

InChI:

InChI=1/C22H21FN2O2/c1-16-18(22(26)24-11-13-27-14-12-24)15-21(17-7-3-2-4-8-17)25(16)20-10-6-5-9-19(20)23/h2-10,15H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.448 kcal/mol

Physical Properties
Molecular Weight: 364.42 g/mol	logS: -4.88114	SlogP: 4.06422	Reactive groups: 0

Topological Properties
Globularity: 0.0990389	Sterimol/B1: 1.969	Sterimol/B2: 3.2561	Sterimol/B3: 4.69383
Sterimol/B4: 9.39171	Sterimol/L: 15.2304

Surface and Volume Properties
Accessible surface: 599.018	Positive charged surface: 380.115	Negative charged surface: 218.903	Volume: 347.75
Hydrophobic surface: 554.545	Hydrophilic surface: 44.473

Pharmacophoric Properties
Hydrogen bond donors: 0	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.