MMsINC Database Search


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MMsINC code: MMs00185533

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O(C)c1cc(ccc1NC(=O)\C=C\C)-c1cc(OC)c(NC(=O)\C=C\C)cc1

InChI:

InChI=1/C22H24N2O4/c1-5-7-21(25)23-17-11-9-15(13-19(17)27-3)16-10-12-18(20(14-16)28-4)24-22(26)8-6-2/h5-14H,1-4H3,(H,23,25)(H,24,26)/b7-5+,8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.046 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -5.96946	SlogP: 4.4	Reactive groups: 0

Topological Properties
Globularity: 0.0194202	Sterimol/B1: 2.05938	Sterimol/B2: 3.87355	Sterimol/B3: 5.58195
Sterimol/B4: 7.01381	Sterimol/L: 22.6775

Surface and Volume Properties
Accessible surface: 708.445	Positive charged surface: 468.147	Negative charged surface: 228.338	Volume: 375.375
Hydrophobic surface: 579.048	Hydrophilic surface: 129.397

Pharmacophoric Properties
Hydrogen bond donors: 2	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.