MMsINC Database Search


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MMsINC code: MMs03924469

Type: Neutral
Formula: C₂₂H₂₈N₂O₆

SMILES:

O(CCCCCCCCCCOc1cc([N+](=O)[O-])ccc1)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C22H28N2O6/c25-23(26)19-11-9-13-21(17-19)29-15-7-5-3-1-2-4-6-8-16-30-22-14-10-12-20(18-22)24(27)28/h9-14,17-18H,1-8,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3188 kcal/mol

Physical Properties
Molecular Weight: 416.474 g/mol	logS: -7.7284	SlogP: 6.0816	Reactive groups: 0

Topological Properties
Globularity: 0.0051388	Sterimol/B1: 2.37413	Sterimol/B2: 2.37748	Sterimol/B3: 2.55982
Sterimol/B4: 6.09755	Sterimol/L: 29.0081

Surface and Volume Properties
Accessible surface: 781.446	Positive charged surface: 448.864	Negative charged surface: 332.582	Volume: 399.875
Hydrophobic surface: 602.773	Hydrophilic surface: 178.673

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.