MMsINC Database Search


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MMsINC code: MMs01522866

Type: Neutral
Formula: C₂₂H₂₆N₂O₄

SMILES:

O(CC(=O)Nc1ccc(cc1)C(=O)N(CC)CC)c1ccc(cc1)C(=O)CC

InChI:

InChI=1/C22H26N2O4/c1-4-20(25)16-9-13-19(14-10-16)28-15-21(26)23-18-11-7-17(8-12-18)22(27)24(5-2)6-3/h7-14H,4-6,15H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.882 kcal/mol

Physical Properties
Molecular Weight: 382.46 g/mol	logS: -4.64029	SlogP: 3.7788	Reactive groups: 0

Topological Properties
Globularity: 0.0176091	Sterimol/B1: 3.42163	Sterimol/B2: 3.62761	Sterimol/B3: 3.64783
Sterimol/B4: 5.00384	Sterimol/L: 23.4571

Surface and Volume Properties
Accessible surface: 699.628	Positive charged surface: 450.178	Negative charged surface: 249.45	Volume: 379.875
Hydrophobic surface: 518.214	Hydrophilic surface: 181.414

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.