MMsINC Database Search


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MMsINC code: MMs01152136

Type: Neutral
Formula: C₂₂H₂₂FN₃O₂

SMILES:

Fc1ccc(-n2nc(cc2C(=O)N2CCCCC2)-c2cc(OC)ccc2)cc1

InChI:

InChI=1/C22H22FN3O2/c1-28-19-7-5-6-16(14-19)20-15-21(22(27)25-12-3-2-4-13-25)26(24-20)18-10-8-17(23)9-11-18/h5-11,14-15H,2-4,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.277 kcal/mol

Physical Properties
Molecular Weight: 379.435 g/mol	logS: -5.22654	SlogP: 4.3131	Reactive groups: 0

Topological Properties
Globularity: 0.042186	Sterimol/B1: 2.83352	Sterimol/B2: 3.77253	Sterimol/B3: 5.53532
Sterimol/B4: 7.67496	Sterimol/L: 17.0165

Surface and Volume Properties
Accessible surface: 638.274	Positive charged surface: 404.754	Negative charged surface: 233.52	Volume: 360.375
Hydrophobic surface: 588.062	Hydrophilic surface: 50.212

Pharmacophoric Properties
Hydrogen bond donors: 0	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.