MMsINC Database Search


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

MMsINC code: MMs03292818

Type: Ionized
Formula: C₁₇H₂₉N₄O₄+

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)C[NH+](CCCCC)CCCCC

InChI:

InChI=1/C17H28N4O4/c1-3-5-7-11-20(12-8-6-4-2)14-16(22)19-18-13-15-9-10-17(25-15)21(23)24/h9-10,13H,3-8,11-12,14H2,1-2H3,(H,19,22)/p+1/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3299 kcal/mol

Physical Properties
Molecular Weight: 353.443 g/mol	logS: -5.61565	SlogP: 1.9032	Reactive groups: 0

Topological Properties
Globularity: 0.0728431	Sterimol/B1: 2.1167	Sterimol/B2: 3.86818	Sterimol/B3: 4.54187
Sterimol/B4: 12.6108	Sterimol/L: 19.037

Surface and Volume Properties
Accessible surface: 715.998	Positive charged surface: 482.187	Negative charged surface: 233.811	Volume: 358
Hydrophobic surface: 474.782	Hydrophilic surface: 241.216

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:

Parent related molecule:

MMs03292817
PUBCHEM-ZINC05512717