MMsINC Database Search


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

MMsINC code: MMs03292817

Type: Neutral
Formula: C₁₇H₂₈N₄O₄

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)CN(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)/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.098 kcal/mol

Physical Properties
Molecular Weight: 352.435 g/mol	logS: -5.64004	SlogP: 3.3203	Reactive groups: 0

Topological Properties
Globularity: 0.0631083	Sterimol/B1: 2.06845	Sterimol/B2: 3.6872	Sterimol/B3: 4.57792
Sterimol/B4: 12.7093	Sterimol/L: 18.8693

Surface and Volume Properties
Accessible surface: 712.136	Positive charged surface: 471.22	Negative charged surface: 240.916	Volume: 354.375
Hydrophobic surface: 470.19	Hydrophilic surface: 241.946

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs03292818
PUBCHEM-ZINC05512717