MMsINC Database Search


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MMsINC code: MMs03406579

Type: Ionized
Formula: C₁₆H₂₆N+

SMILES:

[NH+](CCC)(CCC)C1CCc2c(C1)cccc2

InChI:

InChI=1/C16H25N/c1-3-11-17(12-4-2)16-10-9-14-7-5-6-8-15(14)13-16/h5-8,16H,3-4,9-13H2,1-2H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7716 kcal/mol

Physical Properties
Molecular Weight: 232.391 g/mol	logS: -2.73701	SlogP: 2.24874	Reactive groups: 0

Topological Properties
Globularity: 0.184446	Sterimol/B1: 2.27733	Sterimol/B2: 4.04747	Sterimol/B3: 4.23753
Sterimol/B4: 8.83713	Sterimol/L: 13.7455

Surface and Volume Properties
Accessible surface: 517.101	Positive charged surface: 374.558	Negative charged surface: 142.542	Volume: 275.875
Hydrophobic surface: 466.353	Hydrophilic surface: 50.748

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

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Parent related molecule:

MMs03406578
PUBCHEM-ZINC05833142