MMsINC Database Search


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

MMsINC code: MMs02276992

Type: Neutral
Formula: C₁₆H₂₈N+

SMILES:

[NH+](CCc1ccccc1)(CCCC)CCCC

InChI:

InChI=1/C16H27N/c1-3-5-13-17(14-6-4-2)15-12-16-10-8-7-9-11-16/h7-11H,3-6,12-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1676 kcal/mol

Physical Properties
Molecular Weight: 234.407 g/mol	logS: -3.38181	SlogP: 2.71417	Reactive groups: 0

Topological Properties
Globularity: 0.0792798	Sterimol/B1: 2.43206	Sterimol/B2: 2.74859	Sterimol/B3: 3.83299
Sterimol/B4: 8.99164	Sterimol/L: 15.6666

Surface and Volume Properties
Accessible surface: 557.278	Positive charged surface: 410.137	Negative charged surface: 147.141	Volume: 286.125
Hydrophobic surface: 491.929	Hydrophilic surface: 65.349

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

MMs02276993
NCID-ZINC01632461