MMsINC Database Search


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MMsINC code: MMs00047236

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O(CC(=O)N1CCCCC1)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C22H22N2O2/c25-22(24-13-7-2-8-14-24)16-26-21-15-20(17-9-3-1-4-10-17)23-19-12-6-5-11-18(19)21/h1,3-6,9-12,15H,2,7-8,13-14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4545 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -5.23971	SlogP: 4.2931	Reactive groups: 0

Topological Properties
Globularity: 0.0214777	Sterimol/B1: 2.5345	Sterimol/B2: 2.98951	Sterimol/B3: 3.09333
Sterimol/B4: 11.6007	Sterimol/L: 15.6641

Surface and Volume Properties
Accessible surface: 625.854	Positive charged surface: 384.461	Negative charged surface: 230.322	Volume: 347.5
Hydrophobic surface: 569.967	Hydrophilic surface: 55.887

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.