MMsINC Database Search


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

MMsINC code: MMs02840689

Type: Neutral
Formula: C₁₇H₂₆N₂+2

SMILES:

[N+](CCCCC[n+]1cc2c(cccc2)cc1)(C)(C)C

InChI:

InChI=1/C17H26N2/c1-19(2,3)14-8-4-7-12-18-13-11-16-9-5-6-10-17(16)15-18/h5-6,9-11,13,15H,4,7-8,12,14H2,1-3H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9936 kcal/mol

Physical Properties
Molecular Weight: 258.409 g/mol	logS: -2.24706	SlogP: 3.2702	Reactive groups: 0

Topological Properties
Globularity: 0.0585885	Sterimol/B1: 2.54548	Sterimol/B2: 2.9307	Sterimol/B3: 4.49426
Sterimol/B4: 5.78929	Sterimol/L: 17.7189

Surface and Volume Properties
Accessible surface: 550.287	Positive charged surface: 441.031	Negative charged surface: 98.1841	Volume: 294
Hydrophobic surface: 462.411	Hydrophilic surface: 87.876

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.