MMsINC Database Search


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MMsINC code: MMs00021277

Type: Neutral
Formula: C₁₆H₂₈N+

SMILES:

[N+](Cc1ccccc1)(CCC)(CCC)CCC

InChI:

InChI=1/C16H28N/c1-4-12-17(13-5-2,14-6-3)15-16-10-8-7-9-11-16/h7-11H,4-6,12-15H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2817 kcal/mol

Physical Properties
Molecular Weight: 234.407 g/mol	logS: -2.71289	SlogP: 4.4998	Reactive groups: 0

Topological Properties
Globularity: 0.137746	Sterimol/B1: 2.30945	Sterimol/B2: 2.37468	Sterimol/B3: 4.02769
Sterimol/B4: 9.77166	Sterimol/L: 13.4205

Surface and Volume Properties
Accessible surface: 478.469	Positive charged surface: 327.182	Negative charged surface: 151.287	Volume: 276
Hydrophobic surface: 395.019	Hydrophilic surface: 83.45

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

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Ions/Tautomers related molecules: no related molecules available.