MMsINC Database Search


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

MMsINC code: MMs02226571

Type: Neutral
Formula: C₁₃H₂₀N+

SMILES:

[N+]1(c2c(CC1C)cccc2)(CC)CC

InChI:

InChI=1/C13H20N/c1-4-14(5-2)11(3)10-12-8-6-7-9-13(12)14/h6-9,11H,4-5,10H2,1-3H3/q+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2388 kcal/mol

Physical Properties
Molecular Weight: 190.31 g/mol	logS: -2.34741	SlogP: 2.97827	Reactive groups: 0

Topological Properties
Globularity: 0.285098	Sterimol/B1: 2.64472	Sterimol/B2: 4.12537	Sterimol/B3: 4.31926
Sterimol/B4: 5.03415	Sterimol/L: 11.0416

Surface and Volume Properties
Accessible surface: 389.522	Positive charged surface: 266.611	Negative charged surface: 122.911	Volume: 213.375
Hydrophobic surface: 325.83	Hydrophilic surface: 63.692

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.