MMsINC Database Search


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MMsINC code: MMs00669404

Type: Neutral
Formula: C₂₃H₁₆N₂O₄

SMILES:

O(c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2)cc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C23H16N2O4/c26-23(18-6-3-7-20(14-18)25(27)28)24-19-9-12-21(13-10-19)29-22-11-8-16-4-1-2-5-17(16)15-22/h1-15H,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.77 kcal/mol

Physical Properties
Molecular Weight: 384.391 g/mol	logS: -7.80569	SlogP: 5.7926	Reactive groups: 0

Topological Properties
Globularity: 0.0385156	Sterimol/B1: 3.14511	Sterimol/B2: 3.95361	Sterimol/B3: 4.12067
Sterimol/B4: 6.30756	Sterimol/L: 21.3992

Surface and Volume Properties
Accessible surface: 651.276	Positive charged surface: 304.378	Negative charged surface: 336.173	Volume: 352.5
Hydrophobic surface: 531.008	Hydrophilic surface: 120.268

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

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Ions/Tautomers related molecules: no related molecules available.