MMsINC Database Search


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

MMsINC code: MMs02318370

Type: Neutral
Formula: C₁₆H₁₆N₂+2

SMILES:

[n+]1(c2c(ccc1C[n+]1ccccc1)cccc2)C

InChI:

InChI=1/C16H16N2/c1-17-15(13-18-11-5-2-6-12-18)10-9-14-7-3-4-8-16(14)17/h2-12H,13H2,1H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.477 kcal/mol

Physical Properties
Molecular Weight: 236.318 g/mol	logS: -2.37534	SlogP: 2.6257	Reactive groups: 0

Topological Properties
Globularity: 0.132458	Sterimol/B1: 2.10014	Sterimol/B2: 2.90288	Sterimol/B3: 4.64253
Sterimol/B4: 6.56153	Sterimol/L: 13.4243

Surface and Volume Properties
Accessible surface: 453.643	Positive charged surface: 295.263	Negative charged surface: 152.873	Volume: 247.125
Hydrophobic surface: 394.35	Hydrophilic surface: 59.293

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.