MMsINC Database Search


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MMsINC code: MMs01536943

Type: Neutral
Formula: C₂₃H₂₆N₂O₅

SMILES:

o1cccc1CNc1ccccc1C(OCC(=O)c1cc(n(CCOC)c1C)C)=O

InChI:

InChI=1/C23H26N2O5/c1-16-13-20(17(2)25(16)10-12-28-3)22(26)15-30-23(27)19-8-4-5-9-21(19)24-14-18-7-6-11-29-18/h4-9,11,13,24H,10,12,14-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.048 kcal/mol

Physical Properties
Molecular Weight: 410.47 g/mol	logS: -4.28844	SlogP: 4.52894	Reactive groups: 0

Topological Properties
Globularity: 0.030611	Sterimol/B1: 2.15841	Sterimol/B2: 3.63719	Sterimol/B3: 4.76441
Sterimol/B4: 9.49414	Sterimol/L: 20.0954

Surface and Volume Properties
Accessible surface: 743.287	Positive charged surface: 474.249	Negative charged surface: 269.039	Volume: 403
Hydrophobic surface: 647.418	Hydrophilic surface: 95.869

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.