MMsINC Database Search


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MMsINC code: MMs01809123

Type: Neutral
Formula: C₂₄H₂₀N₂O₄

SMILES:

O(C(=O)C)c1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)Nc1ccccc1

InChI:

InChI=1/C24H20N2O4/c1-17(27)30-21-14-12-18(13-15-21)16-22(24(29)25-20-10-6-3-7-11-20)26-23(28)19-8-4-2-5-9-19/h2-16H,1H3,(H,25,29)(H,26,28)/b22-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.115 kcal/mol

Physical Properties
Molecular Weight: 400.434 g/mol	logS: -6.22023	SlogP: 4.0215	Reactive groups: 0

Topological Properties
Globularity: 0.0327096	Sterimol/B1: 3.00699	Sterimol/B2: 3.68031	Sterimol/B3: 4.77268
Sterimol/B4: 8.06511	Sterimol/L: 19.369

Surface and Volume Properties
Accessible surface: 685.971	Positive charged surface: 364.516	Negative charged surface: 321.455	Volume: 381.875
Hydrophobic surface: 588.043	Hydrophilic surface: 97.928

Pharmacophoric Properties
Hydrogen bond donors: 2	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.