MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01290015

Type: Neutral
Formula: C₂₀H₁₆N₂O₄

SMILES:

O(c1ccc(cc1)C)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C20H16N2O4/c1-14-2-10-18(11-3-14)26-19-12-6-16(7-13-19)21-20(23)15-4-8-17(9-5-15)22(24)25/h2-13H,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.932 kcal/mol

Physical Properties
Molecular Weight: 348.358 g/mol	logS: -6.40173	SlogP: 4.94782	Reactive groups: 0

Topological Properties
Globularity: 0.0492643	Sterimol/B1: 2.09884	Sterimol/B2: 3.21778	Sterimol/B3: 4.31868
Sterimol/B4: 6.10628	Sterimol/L: 20.0151

Surface and Volume Properties
Accessible surface: 605.367	Positive charged surface: 299.346	Negative charged surface: 306.02	Volume: 321.875
Hydrophobic surface: 485.838	Hydrophilic surface: 119.529

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.