MMsINC Database Search


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

MMsINC code: MMs02425263

Type: Tautomer
Formula: C₁₆H₂₉N₆+

SMILES:

[NH+](CCCC)(CCCC)CCCNc1ncnc2[nH]cnc12

InChI:

InChI=1/C16H28N6/c1-3-5-9-22(10-6-4-2)11-7-8-17-15-14-16(19-12-18-14)21-13-20-15/h12-13H,3-11H2,1-2H3,(H2,17,18,19,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1372 kcal/mol

Physical Properties
Molecular Weight: 305.45 g/mol	logS: -3.74333	SlogP: 1.64	Reactive groups: 0

Topological Properties
Globularity: 0.0687221	Sterimol/B1: 2.47087	Sterimol/B2: 3.53662	Sterimol/B3: 5.14158
Sterimol/B4: 8.92703	Sterimol/L: 18.782

Surface and Volume Properties
Accessible surface: 642.929	Positive charged surface: 540.723	Negative charged surface: 102.205	Volume: 329.875
Hydrophobic surface: 439.689	Hydrophilic surface: 203.24

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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:

MMs02425262
NCID-ZINC04991494