MMsINC Database Search


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

MMsINC code: MMs00647034

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

O(CC(=O)Nc1c(cccc1C(C)C)C(C)C)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C20H24N2O4/c1-13(2)15-8-7-9-16(14(3)4)20(15)21-19(23)12-26-18-11-6-5-10-17(18)22(24)25/h5-11,13-14H,12H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.994 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -6.60374	SlogP: 4.8591	Reactive groups: 0

Topological Properties
Globularity: 0.109398	Sterimol/B1: 2.28817	Sterimol/B2: 2.53076	Sterimol/B3: 6.18321
Sterimol/B4: 8.77816	Sterimol/L: 16.0785

Surface and Volume Properties
Accessible surface: 621.979	Positive charged surface: 366.752	Negative charged surface: 255.227	Volume: 347.75
Hydrophobic surface: 454.743	Hydrophilic surface: 167.236

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.