MMsINC Database Search


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MMsINC code: MMs00842245

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O1CCN(CC1)C(=O)c1c2c(nc(-c3ccccc3)c1CC)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.858 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -5.37591	SlogP: 3.93657	Reactive groups: 0

Topological Properties
Globularity: 0.130207	Sterimol/B1: 2.53695	Sterimol/B2: 3.93059	Sterimol/B3: 4.62371
Sterimol/B4: 9.28285	Sterimol/L: 15.1895

Surface and Volume Properties
Accessible surface: 575.338	Positive charged surface: 369.456	Negative charged surface: 201.333	Volume: 343.5
Hydrophobic surface: 505.41	Hydrophilic surface: 69.928

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.