MMsINC Database Search


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MMsINC code: MMs02366076

Type: Neutral
Formula: C₁₆H₂₃N₂+

SMILES:

[NH+]1(CCCCC1)CCCn1c2c(cccc2)cc1

InChI:

InChI=1/C16H22N2/c1-4-10-17(11-5-1)12-6-13-18-14-9-15-7-2-3-8-16(15)18/h2-3,7-9,14H,1,4-6,10-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8968 kcal/mol

Physical Properties
Molecular Weight: 243.374 g/mol	logS: -2.39821	SlogP: 2.3666	Reactive groups: 0

Topological Properties
Globularity: 0.0720267	Sterimol/B1: 2.74512	Sterimol/B2: 3.38487	Sterimol/B3: 3.49234
Sterimol/B4: 6.37628	Sterimol/L: 15.0804

Surface and Volume Properties
Accessible surface: 516.064	Positive charged surface: 372.079	Negative charged surface: 138.422	Volume: 270.125
Hydrophobic surface: 477.06	Hydrophilic surface: 39.004

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

MMs02366077
NCID-ZINC01758665