MMsINC Database Search


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MMsINC code: MMs00071240

Type: Neutral
Formula: C₁₃H₂₂N₄+2

SMILES:

[nH+]1c2c(n(CC[NH+](CC)CC)c1N)cccc2

InChI:

InChI=1/C13H20N4/c1-3-16(4-2)9-10-17-12-8-6-5-7-11(12)15-13(17)14/h5-8H,3-4,9-10H2,1-2H3,(H2,14,15)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9879 kcal/mol

Physical Properties
Molecular Weight: 234.347 g/mol	logS: -2.52474	SlogP: 0.2287	Reactive groups: 0

Topological Properties
Globularity: 0.0934819	Sterimol/B1: 2.617	Sterimol/B2: 3.34638	Sterimol/B3: 4.55671
Sterimol/B4: 6.63251	Sterimol/L: 13.3184

Surface and Volume Properties
Accessible surface: 493.462	Positive charged surface: 368.654	Negative charged surface: 124.808	Volume: 257.125
Hydrophobic surface: 322.472	Hydrophilic surface: 170.99

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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

MMs00071242
ASINEX-ZINC00081439