MMsINC Database Search


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MMsINC code: MMs00818245

Type: Neutral
Formula: C₁₉H₂₀N₄O₄

SMILES:

O=[N+]([O-])c1ccccc1\C=C\CN1CCN(CC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H20N4O4/c24-22(25)18-9-7-17(8-10-18)21-14-12-20(13-15-21)11-3-5-16-4-1-2-6-19(16)23(26)27/h1-10H,11-15H2/b5-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.791 kcal/mol

Physical Properties
Molecular Weight: 368.393 g/mol	logS: -5.2132	SlogP: 3.3384	Reactive groups: 0

Topological Properties
Globularity: 0.0612821	Sterimol/B1: 2.29499	Sterimol/B2: 2.35916	Sterimol/B3: 6.0241
Sterimol/B4: 6.71252	Sterimol/L: 19.2554

Surface and Volume Properties
Accessible surface: 623.085	Positive charged surface: 330.167	Negative charged surface: 292.918	Volume: 338.375
Hydrophobic surface: 440.866	Hydrophilic surface: 182.219

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs00818246
CHEMBRIDGE-ZINC04980924