MMsINC Database Search


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

MMsINC code: MMs03244083

Type: Neutral
Formula: C₁₄H₂₂N+

SMILES:

[N+]1(CCC(CC1)c1ccccc1)(CC)C

InChI:

InChI=1/C14H22N/c1-3-15(2)11-9-14(10-12-15)13-7-5-4-6-8-13/h4-8,14H,3,9-12H2,1-2H3/q+1/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.574 kcal/mol

Physical Properties
Molecular Weight: 204.337 g/mol	logS: -1.94157	SlogP: 3.0305	Reactive groups: 0

Topological Properties
Globularity: 0.128591	Sterimol/B1: 2.52113	Sterimol/B2: 3.25055	Sterimol/B3: 3.94292
Sterimol/B4: 5.66631	Sterimol/L: 12.7482

Surface and Volume Properties
Accessible surface: 432.767	Positive charged surface: 318.556	Negative charged surface: 114.211	Volume: 231.25
Hydrophobic surface: 380.439	Hydrophilic surface: 52.328

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