MMsINC Database Search


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MMsINC code: MMs00096231

Type: Neutral
Formula: C₁₆H₂₃N₂+

SMILES:

[nH+]1c2c(n(CCC3CCCCC3)c1C)cccc2

InChI:

InChI=1/C16H22N2/c1-13-17-15-9-5-6-10-16(15)18(13)12-11-14-7-3-2-4-8-14/h5-6,9-10,14H,2-4,7-8,11-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1363 kcal/mol

Physical Properties
Molecular Weight: 243.374 g/mol	logS: -4.66953	SlogP: 4.00062	Reactive groups: 0

Topological Properties
Globularity: 0.0695402	Sterimol/B1: 2.18476	Sterimol/B2: 3.20949	Sterimol/B3: 3.54099
Sterimol/B4: 8.0444	Sterimol/L: 14.8954

Surface and Volume Properties
Accessible surface: 500.878	Positive charged surface: 373.526	Negative charged surface: 127.352	Volume: 270
Hydrophobic surface: 452.371	Hydrophilic surface: 48.507

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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

MMs00096232
ASINEX-ZINC00237690