MMsINC Database Search


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MMsINC code: MMs00218362

Type: Neutral
Formula: C₂₃H₂₄N₂O₄

SMILES:

O1CCN(CC1)C(=O)/C(/NC(=O)c1ccccc1OC)=C/C=C/c1ccccc1

InChI:

InChI=1/C23H24N2O4/c1-28-21-13-6-5-11-19(21)22(26)24-20(23(27)25-14-16-29-17-15-25)12-7-10-18-8-3-2-4-9-18/h2-13H,14-17H2,1H3,(H,24,26)/b10-7+,20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.313 kcal/mol

Physical Properties
Molecular Weight: 392.455 g/mol	logS: -5.09799	SlogP: 2.8811	Reactive groups: 0

Topological Properties
Globularity: 0.0484157	Sterimol/B1: 2.99537	Sterimol/B2: 3.93469	Sterimol/B3: 5.48696
Sterimol/B4: 7.28397	Sterimol/L: 18.6466

Surface and Volume Properties
Accessible surface: 671.59	Positive charged surface: 445.099	Negative charged surface: 226.491	Volume: 383.875
Hydrophobic surface: 610.652	Hydrophilic surface: 60.938

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.