MMsINC Database Search


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

MMsINC code: MMs01793348

Type: Ionized
Formula: C₁₃H₂₃N₆O₂+

SMILES:

O=C1NC(=O)N(c2nc(n(c12)C)NCCCCCC[NH3+])C

InChI:

InChI=1/C13H22N6O2/c1-18-9-10(19(2)13(21)17-11(9)20)16-12(18)15-8-6-4-3-5-7-14/h3-8,14H2,1-2H3,(H,15,16)(H,17,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-42.6654 kcal/mol

Physical Properties
Molecular Weight: 295.367 g/mol	logS: -1.66657	SlogP: 0.2931	Reactive groups: 0

Topological Properties
Globularity: 0.0141631	Sterimol/B1: 1.969	Sterimol/B2: 2.37051	Sterimol/B3: 2.51529
Sterimol/B4: 8.15454	Sterimol/L: 18.738

Surface and Volume Properties
Accessible surface: 580.563	Positive charged surface: 490.879	Negative charged surface: 89.6839	Volume: 287.875
Hydrophobic surface: 335.594	Hydrophilic surface: 244.969

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01793347
IBS-ZINC02132931