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MMsINC code: MMs00814381

Type: Neutral
Formula: C₂₀H₂₂N₄O₆

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)CCCCCCC(=O)Nc1ccc([N+](=O)[O-])c
c1

InChI:

InChI=1/C20H22N4O6/c25-19(21-15-7-11-17(12-8-15)23(27)28)5-3-1-2-4-6-20(26)22-16-9-13-18(14-10-16)24(29)30/h7-14H,1-6H2,(H,21,25)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.608 kcal/mol

Physical Properties
Molecular Weight: 414.418 g/mol	logS: -6.36168	SlogP: 4.4208	Reactive groups: 0

Topological Properties
Globularity: 0.0124913	Sterimol/B1: 2.20375	Sterimol/B2: 3.37638	Sterimol/B3: 3.49152
Sterimol/B4: 4.33964	Sterimol/L: 26.695

Surface and Volume Properties
Accessible surface: 723.752	Positive charged surface: 387.483	Negative charged surface: 336.269	Volume: 370.625
Hydrophobic surface: 471.776	Hydrophilic surface: 251.976

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.