MMsINC Database Search


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MMsINC code: MMs01316354

Type: Neutral
Formula: C₂₆H₂₈N₂O₅

SMILES:

O(C)c1cccc(OC)c1C(OCC(=O)Nc1ccc(N(C(C)C)c2ccccc2)cc1)=O

InChI:

InChI=1/C26H28N2O5/c1-18(2)28(20-9-6-5-7-10-20)21-15-13-19(14-16-21)27-24(29)17-33-26(30)25-22(31-3)11-8-12-23(25)32-4/h5-16,18H,17H2,1-4H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.167 kcal/mol

Physical Properties
Molecular Weight: 448.519 g/mol	logS: -6.26949	SlogP: 5.0458	Reactive groups: 0

Topological Properties
Globularity: 0.0843088	Sterimol/B1: 2.85015	Sterimol/B2: 3.73189	Sterimol/B3: 5.70288
Sterimol/B4: 8.52025	Sterimol/L: 19.5187

Surface and Volume Properties
Accessible surface: 790.558	Positive charged surface: 534.858	Negative charged surface: 255.7	Volume: 438.875
Hydrophobic surface: 662.159	Hydrophilic surface: 128.399

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.