MMsINC Database Search


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MMsINC code: MMs01736649

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O1CCN(CC1)C(=O)c1cc(nc2c1cccc2C)-c1ccc(cc1)C

InChI:

InChI=1/C22H22N2O2/c1-15-6-8-17(9-7-15)20-14-19(22(25)24-10-12-26-13-11-24)18-5-3-4-16(2)21(18)23-20/h3-9,14H,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.754 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -5.33461	SlogP: 3.99104	Reactive groups: 0

Topological Properties
Globularity: 0.068539	Sterimol/B1: 2.85708	Sterimol/B2: 3.82224	Sterimol/B3: 3.97561
Sterimol/B4: 9.12888	Sterimol/L: 15.4227

Surface and Volume Properties
Accessible surface: 600.679	Positive charged surface: 386.897	Negative charged surface: 204.839	Volume: 344.875
Hydrophobic surface: 545.843	Hydrophilic surface: 54.836

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.