MMsINC Database Search


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

MMsINC code: MMs02299344

Type: Neutral
Formula: C₁₄H₁₆N₂+2

SMILES:

[n+]1(ccccc1)C\C=C\C[n+]1ccccc1

InChI:

InChI=1/C14H16N2/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16/h1-12H,13-14H2/q+2/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3074 kcal/mol

Physical Properties
Molecular Weight: 212.296 g/mol	logS: -0.908	SlogP: 2.0508	Reactive groups: 0

Topological Properties
Globularity: 0.0954834	Sterimol/B1: 2.56507	Sterimol/B2: 3.15751	Sterimol/B3: 3.34004
Sterimol/B4: 5.6589	Sterimol/L: 13.5971

Surface and Volume Properties
Accessible surface: 470.996	Positive charged surface: 337.526	Negative charged surface: 133.47	Volume: 232.625
Hydrophobic surface: 388.411	Hydrophilic surface: 82.585

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.