MMsINC Database Search


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

MMsINC code: MMs02277153

Type: Neutral
Formula: C₁₆H₂₈N+

SMILES:

[NH+](C(C(C)C)(CCCC)c1ccccc1)(C)C

InChI:

InChI=1/C16H27N/c1-6-7-13-16(14(2)3,17(4)5)15-11-9-8-10-12-15/h8-12,14H,6-7,13H2,1-5H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4022 kcal/mol

Physical Properties
Molecular Weight: 234.407 g/mol	logS: -3.52211	SlogP: 3.1841	Reactive groups: 0

Topological Properties
Globularity: 0.333489	Sterimol/B1: 4.04609	Sterimol/B2: 4.69637	Sterimol/B3: 5.3639
Sterimol/B4: 5.62413	Sterimol/L: 13.5684

Surface and Volume Properties
Accessible surface: 488.753	Positive charged surface: 370.714	Negative charged surface: 118.039	Volume: 284.125
Hydrophobic surface: 401.667	Hydrophilic surface: 87.086

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

MMs02277154
NCID-ZINC01632691