MMsINC Database Search


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MMsINC code: MMs02486900

Type: Neutral
Formula: C₁₆H₃₅N₂O₂+

SMILES:

O(CCC[N+](CCCC)(CCCC)CCCC)C(=O)N

InChI:

InChI=1/C16H34N2O2/c1-4-7-11-18(12-8-5-2,13-9-6-3)14-10-15-20-16(17)19/h4-15H2,1-3H3,(H-,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3309 kcal/mol

Physical Properties
Molecular Weight: 287.468 g/mol	logS: -3.0478	SlogP: 3.6889	Reactive groups: 0

Topological Properties
Globularity: 0.103504	Sterimol/B1: 2.37461	Sterimol/B2: 3.022	Sterimol/B3: 3.39167
Sterimol/B4: 12.2689	Sterimol/L: 16.6915

Surface and Volume Properties
Accessible surface: 610.406	Positive charged surface: 467.907	Negative charged surface: 142.499	Volume: 325.5
Hydrophobic surface: 400.46	Hydrophilic surface: 209.946

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.