MMsINC Database Search


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

MMsINC code: MMs02305611

Type: Neutral
Formula: C₁₆H₂₂N₂+2

SMILES:

[n+]1(ccccc1C)CCCC[n+]1ccccc1C

InChI:

InChI=1/C16H22N2/c1-15-9-3-5-11-17(15)13-7-8-14-18-12-6-4-10-16(18)2/h3-6,9-12H,7-8,13-14H2,1-2H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9721 kcal/mol

Physical Properties
Molecular Weight: 242.366 g/mol	logS: -1.4325	SlogP: 2.89164	Reactive groups: 0

Topological Properties
Globularity: 0.0410331	Sterimol/B1: 2.33738	Sterimol/B2: 2.83132	Sterimol/B3: 3.3173
Sterimol/B4: 6.04088	Sterimol/L: 16.3069

Surface and Volume Properties
Accessible surface: 508.819	Positive charged surface: 356.197	Negative charged surface: 152.622	Volume: 270.125
Hydrophobic surface: 459.601	Hydrophilic surface: 49.218

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.