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MMsINC code: MMs00554412

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

O=C(\C=C(\NCc1ccccc1)/C(=O)NCc1ccccc1)C(C)(C)C

InChI:

InChI=1/C22H26N2O2/c1-22(2,3)20(25)14-19(23-15-17-10-6-4-7-11-17)21(26)24-16-18-12-8-5-9-13-18/h4-14,23H,15-16H2,1-3H3,(H,24,26)/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9097 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -4.58124	SlogP: 4.1245	Reactive groups: 1

Topological Properties
Globularity: 0.114933	Sterimol/B1: 2.97278	Sterimol/B2: 3.75452	Sterimol/B3: 4.45699
Sterimol/B4: 10.7595	Sterimol/L: 16.2274

Surface and Volume Properties
Accessible surface: 671.274	Positive charged surface: 404.681	Negative charged surface: 266.592	Volume: 364.5
Hydrophobic surface: 546.205	Hydrophilic surface: 125.069

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00554413
CHEMBLOCK-ZINC04494638