MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01778231

Type: Neutral
Formula: C₂₂H₂₈N₄+2

SMILES:

[n+]1(c2c(n(C)c1CCCCc1[n+](c3c(n1C)cccc3)C)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6185 kcal/mol

Physical Properties
Molecular Weight: 348.494 g/mol	logS: -3.68312	SlogP: 4.32114	Reactive groups: 0

Topological Properties
Globularity: 0.0285038	Sterimol/B1: 2.12413	Sterimol/B2: 2.55716	Sterimol/B3: 3.69875
Sterimol/B4: 7.05936	Sterimol/L: 19.5163

Surface and Volume Properties
Accessible surface: 644.468	Positive charged surface: 488.911	Negative charged surface: 155.556	Volume: 371
Hydrophobic surface: 530.929	Hydrophilic surface: 113.539

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.