MMsINC Database Search


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

MMsINC code: MMs02332761

Type: Neutral
Formula: C₂₀H₂₆N₂+2

SMILES:

[n+]1(ccc(cc1)C=C)CCCCCC[n+]1ccc(cc1)C=C

InChI:

InChI=1/C20H26N2/c1-3-19-9-15-21(16-10-19)13-7-5-6-8-14-22-17-11-20(4-2)12-18-22/h3-4,9-12,15-18H,1-2,5-8,13-14H2/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6923 kcal/mol

Physical Properties
Molecular Weight: 294.442 g/mol	logS: -3.40264	SlogP: 4.341	Reactive groups: 0

Topological Properties
Globularity: 0.0249199	Sterimol/B1: 2.48454	Sterimol/B2: 2.66936	Sterimol/B3: 4.12864
Sterimol/B4: 4.78335	Sterimol/L: 22.7619

Surface and Volume Properties
Accessible surface: 638.011	Positive charged surface: 447.108	Negative charged surface: 190.903	Volume: 334.5
Hydrophobic surface: 493.924	Hydrophilic surface: 144.087

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