MMsINC Database Search


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MMsINC code: MMs01081192

Type: Neutral
Formula: C₂₂H₂₈N₄+2

SMILES:

[n+]1(c2c(n(c1)CC)cccc2)CCCC[n+]1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C22H28N4/c1-3-23-17-25(21-13-7-5-11-19(21)23)15-9-10-16-26-18-24(4-2)20-12-6-8-14-22(20)26/h5-8,11-14,17-18H,3-4,9-10,15-16H2,1-2H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7765 kcal/mol

Physical Properties
Molecular Weight: 348.494 g/mol	logS: -4.60384	SlogP: 4.7568	Reactive groups: 0

Topological Properties
Globularity: 0.0279989	Sterimol/B1: 2.33775	Sterimol/B2: 2.38365	Sterimol/B3: 3.95129
Sterimol/B4: 7.61556	Sterimol/L: 18.7404

Surface and Volume Properties
Accessible surface: 665.425	Positive charged surface: 491.764	Negative charged surface: 173.661	Volume: 372.875
Hydrophobic surface: 547.804	Hydrophilic surface: 117.621

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.