MMsINC Database Search


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MMsINC code: MMs01150872

Type: Neutral
Formula: C₂₂H₂₂FN₃O₂

SMILES:

Fc1ccc(cc1)-c1nn(c(c1)C(=O)N1CCCCC1)-c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.635 kcal/mol

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

Topological Properties
Globularity: 0.0529041	Sterimol/B1: 2.61723	Sterimol/B2: 3.9863	Sterimol/B3: 5.99776
Sterimol/B4: 8.32881	Sterimol/L: 17.1151

Surface and Volume Properties
Accessible surface: 644.914	Positive charged surface: 422.012	Negative charged surface: 222.902	Volume: 359.625
Hydrophobic surface: 599.131	Hydrophilic surface: 45.783

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.