MMsINC Database Search


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MMsINC code: MMs02420570

Type: Neutral
Formula: C₁₄H₂₆N₆+2

SMILES:

[nH+]1c2ncnc(NC(CCC[NH+](CC)CC)C)c2[nH]c1

InChI:

InChI=1/C14H24N6/c1-4-20(5-2)8-6-7-11(3)19-14-12-13(16-9-15-12)17-10-18-14/h9-11H,4-8H2,1-3H3,(H2,15,16,17,18,19)/p+2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8569 kcal/mol

Physical Properties
Molecular Weight: 278.404 g/mol	logS: -2.81394	SlogP: 0.2773	Reactive groups: 0

Topological Properties
Globularity: 0.0997331	Sterimol/B1: 2.56289	Sterimol/B2: 2.7149	Sterimol/B3: 5.37083
Sterimol/B4: 7.84225	Sterimol/L: 15.8012

Surface and Volume Properties
Accessible surface: 569.401	Positive charged surface: 479.661	Negative charged surface: 89.7401	Volume: 297.25
Hydrophobic surface: 314.647	Hydrophilic surface: 254.754

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
Chiral centers: 1

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

MMs02420571
NCID-ZINC04963924