MMsINC Database Search


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MMsINC code: MMs02404856

Type: Neutral
Formula: C₁₆H₂₀I₂N₂+2

SMILES:

Ic1ccc[n+](c1)C(CCC([n+]1cc(I)ccc1)C)C

InChI:

InChI=1/C16H20I2N2/c1-13(19-9-3-5-15(17)11-19)7-8-14(2)20-10-4-6-16(18)12-20/h3-6,9-14H,7-8H2,1-2H3/q+2/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.714 kcal/mol

Physical Properties
Molecular Weight: 494.158 g/mol	logS: -3.44318	SlogP: 4.2642	Reactive groups: 0

Topological Properties
Globularity: 0.115645	Sterimol/B1: 2.8268	Sterimol/B2: 3.24856	Sterimol/B3: 4.9365
Sterimol/B4: 6.23139	Sterimol/L: 16.2461

Surface and Volume Properties
Accessible surface: 611.213	Positive charged surface: 300.063	Negative charged surface: 311.149	Volume: 333.875
Hydrophobic surface: 535.665	Hydrophilic surface: 75.548

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

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.