MMsINC Database Search


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MMsINC code: MMs00554413

Type: Tautomer
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)=98.6807 kcal/mol

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

Topological Properties
Globularity: 0.073436	Sterimol/B1: 2.522	Sterimol/B2: 3.62592	Sterimol/B3: 3.90448
Sterimol/B4: 9.26701	Sterimol/L: 18.4143

Surface and Volume Properties
Accessible surface: 670.488	Positive charged surface: 415.357	Negative charged surface: 255.131	Volume: 367.875
Hydrophobic surface: 553.409	Hydrophilic surface: 117.079

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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Parent related molecule:

MMs00554412
CHEMBLOCK-ZINC04494638