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MMsINC code: MMs03316020

Type: Ionized
Formula: C₁₃H₂₉N₂O+

SMILES:

O=C(NCCC[NH+](CC)CC)C(CCC)C

InChI:

InChI=1/C13H28N2O/c1-5-9-12(4)13(16)14-10-8-11-15(6-2)7-3/h12H,5-11H2,1-4H3,(H,14,16)/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.46713 kcal/mol

Physical Properties
Molecular Weight: 229.388 g/mol	logS: -1.93414	SlogP: 0.8536	Reactive groups: 0

Topological Properties
Globularity: 0.0563732	Sterimol/B1: 2.86917	Sterimol/B2: 4.36978	Sterimol/B3: 4.39678
Sterimol/B4: 4.49234	Sterimol/L: 17.0574

Surface and Volume Properties
Accessible surface: 545.517	Positive charged surface: 429.646	Negative charged surface: 115.871	Volume: 276.125
Hydrophobic surface: 406.681	Hydrophilic surface: 138.836

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

search links for this molecule:

Parent related molecule:

MMs03316019
PUBCHEM-ZINC05591468