MMsINC Database Search


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

MMsINC code: MMs00330247

Type: Neutral
Formula: C₁₃H₁₇N₂+

SMILES:

[nH+]1c2c(n(CCC)c1C1CC1)cccc2

InChI:

InChI=1/C13H16N2/c1-2-9-15-12-6-4-3-5-11(12)14-13(15)10-7-8-10/h3-6,10H,2,7-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7477 kcal/mol

Physical Properties
Molecular Weight: 201.293 g/mol	logS: -2.49697	SlogP: 3.0092	Reactive groups: 0

Topological Properties
Globularity: 0.082485	Sterimol/B1: 2.25705	Sterimol/B2: 2.63419	Sterimol/B3: 3.36009
Sterimol/B4: 8.26236	Sterimol/L: 11.7683

Surface and Volume Properties
Accessible surface: 435.076	Positive charged surface: 303.461	Negative charged surface: 131.616	Volume: 220.5
Hydrophobic surface: 338.778	Hydrophilic surface: 96.298

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

MMs00330248
ASINEX-ZINC04385566