MMsINC Database Search


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MMsINC code: MMs02425262

Type: Neutral
Formula: C₁₆H₃₀N₆+2

SMILES:

[nH+]1c2ncnc(NCCC[NH+](CCCC)CCCC)c2[nH]c1

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+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.3555 kcal/mol

Physical Properties
Molecular Weight: 306.458 g/mol	logS: -3.71894	SlogP: 1.0591	Reactive groups: 0

Topological Properties
Globularity: 0.0684849	Sterimol/B1: 2.47905	Sterimol/B2: 3.53642	Sterimol/B3: 4.93353
Sterimol/B4: 8.92889	Sterimol/L: 18.8771

Surface and Volume Properties
Accessible surface: 646.414	Positive charged surface: 555.098	Negative charged surface: 91.3164	Volume: 334.875
Hydrophobic surface: 386.699	Hydrophilic surface: 259.715

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules

MMs02425263
NCID-ZINC04991494