MMsINC Database Search


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

MMsINC code: MMs00292730

Type: Neutral
Formula: C₁₈H₂₀N₃O₄+

SMILES:

O=C(c1cc([N+](=O)[O-])ccc1NC(=O)C[N+](C)(C)C)c1ccccc1

InChI:

InChI=1/C18H19N3O4/c1-21(2,3)12-17(22)19-16-10-9-14(20(24)25)11-15(16)18(23)13-7-5-4-6-8-13/h4-11H,12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.235 kcal/mol

Physical Properties
Molecular Weight: 342.375 g/mol	logS: -4.21752	SlogP: 2.4705	Reactive groups: 0

Topological Properties
Globularity: 0.137033	Sterimol/B1: 2.80227	Sterimol/B2: 5.54414	Sterimol/B3: 6.45847
Sterimol/B4: 6.69256	Sterimol/L: 14.5595

Surface and Volume Properties
Accessible surface: 573.851	Positive charged surface: 353.269	Negative charged surface: 220.582	Volume: 321.125
Hydrophobic surface: 393.132	Hydrophilic surface: 180.719

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.