MMsINC Database Search


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MMsINC code: MMs00696085

Type: Neutral
Formula: C₂₂H₂₆N₂O₄

SMILES:

O(CCN(CCOC)C(=O)/C(/NC(=O)c1ccccc1)=C/c1ccccc1)C

InChI:

InChI=1/C22H26N2O4/c1-27-15-13-24(14-16-28-2)22(26)20(17-18-9-5-3-6-10-18)23-21(25)19-11-7-4-8-12-19/h3-12,17H,13-16H2,1-2H3,(H,23,25)/b20-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.033 kcal/mol

Physical Properties
Molecular Weight: 382.46 g/mol	logS: -4.22214	SlogP: 2.5789	Reactive groups: 0

Topological Properties
Globularity: 0.282498	Sterimol/B1: 2.33951	Sterimol/B2: 2.44488	Sterimol/B3: 7.37211
Sterimol/B4: 9.55884	Sterimol/L: 16.3475

Surface and Volume Properties
Accessible surface: 643.782	Positive charged surface: 462.441	Negative charged surface: 181.34	Volume: 383
Hydrophobic surface: 612.975	Hydrophilic surface: 30.807

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.