MMsINC Database Search


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

MMsINC code: MMs00001843

Type: Neutral
Formula: C₁₆H₂₄N+

SMILES:

[NH2+]1Cc2c(cccc2)C(CC12CCCCC2)C

InChI:

InChI=1/C16H23N/c1-13-11-16(9-5-2-6-10-16)17-12-14-7-3-4-8-15(13)14/h3-4,7-8,13,17H,2,5-6,9-12H2,1H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6233 kcal/mol

Physical Properties
Molecular Weight: 230.375 g/mol	logS: -3.47299	SlogP: 3.2265	Reactive groups: 0

Topological Properties
Globularity: 0.179083	Sterimol/B1: 2.23749	Sterimol/B2: 2.55303	Sterimol/B3: 4.85496
Sterimol/B4: 6.55126	Sterimol/L: 13.3621

Surface and Volume Properties
Accessible surface: 449.999	Positive charged surface: 337.943	Negative charged surface: 112.056	Volume: 259
Hydrophobic surface: 413.009	Hydrophilic surface: 36.99

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

MMs00001844
ACDBLOCKS-ZINC03882927