MMsINC Database Search


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MMsINC code: MMs02370515

Type: Neutral
Formula: C₁₆H₂₄N₄+2

SMILES:

[n+]1(ccccc1N)CCCCCC[n+]1ccccc1N

InChI:

InChI=1/C16H22N4/c17-15-9-3-7-13-19(15)11-5-1-2-6-12-20-14-8-4-10-16(20)18/h3-4,7-10,13-14,17-18H,1-2,5-6,11-12H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6477 kcal/mol

Physical Properties
Molecular Weight: 272.396 g/mol	logS: -1.27354	SlogP: 2.2194	Reactive groups: 0

Topological Properties
Globularity: 0.0324105	Sterimol/B1: 2.58979	Sterimol/B2: 3.6144	Sterimol/B3: 3.76913
Sterimol/B4: 4.49231	Sterimol/L: 18.6032

Surface and Volume Properties
Accessible surface: 565.878	Positive charged surface: 419.569	Negative charged surface: 146.309	Volume: 293.625
Hydrophobic surface: 420.304	Hydrophilic surface: 145.574

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

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Ions/Tautomers related molecules: no related molecules available.