MMsINC Database Search


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MMsINC code: MMs00893476

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O=C(C)c1cc(n(CC(=O)Nc2ccc(cc2)C)c1C)-c1ccccc1

InChI:

InChI=1/C22H22N2O2/c1-15-9-11-19(12-10-15)23-22(26)14-24-16(2)20(17(3)25)13-21(24)18-7-5-4-6-8-18/h4-13H,14H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.683 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -5.2133	SlogP: 4.87964	Reactive groups: 0

Topological Properties
Globularity: 0.111239	Sterimol/B1: 2.3782	Sterimol/B2: 4.51474	Sterimol/B3: 5.62815
Sterimol/B4: 8.05099	Sterimol/L: 16.8506

Surface and Volume Properties
Accessible surface: 627.438	Positive charged surface: 356.722	Negative charged surface: 270.716	Volume: 350.625
Hydrophobic surface: 557.723	Hydrophilic surface: 69.715

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.