MMsINC Database Search


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MMsINC code: MMs01082957

Type: Neutral
Formula: C₂₀H₂₄N₄+2

SMILES:

[n+]1(c2c(n(c1)CCCCn1c3c([n+](c1)C)cccc3)cccc2)C

InChI:

InChI=1/C20H24N4/c1-21-15-23(19-11-5-3-9-17(19)21)13-7-8-14-24-16-22(2)18-10-4-6-12-20(18)24/h3-6,9-12,15-16H,7-8,13-14H2,1-2H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9907 kcal/mol

Physical Properties
Molecular Weight: 320.44 g/mol	logS: -3.94942	SlogP: 3.9766	Reactive groups: 0

Topological Properties
Globularity: 0.0244569	Sterimol/B1: 2.35722	Sterimol/B2: 3.07107	Sterimol/B3: 3.18709
Sterimol/B4: 7.52781	Sterimol/L: 17.1357

Surface and Volume Properties
Accessible surface: 622.049	Positive charged surface: 483.565	Negative charged surface: 138.484	Volume: 338
Hydrophobic surface: 509.014	Hydrophilic surface: 113.035

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.