MMsINC Database Search


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MMsINC code: MMs00811064

Type: Ionized
Formula: C₁₆H₂₆NO₂+

SMILES:

O(CCOCC[NH+]1CCCCCC1)c1ccccc1

InChI:

InChI=1/C16H25NO2/c1-2-7-11-17(10-6-1)12-13-18-14-15-19-16-8-4-3-5-9-16/h3-5,8-9H,1-2,6-7,10-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4366 kcal/mol

Physical Properties
Molecular Weight: 264.389 g/mol	logS: -2.40732	SlogP: 1.5409	Reactive groups: 0

Topological Properties
Globularity: 0.20097	Sterimol/B1: 3.73976	Sterimol/B2: 3.8839	Sterimol/B3: 4.37284
Sterimol/B4: 6.25485	Sterimol/L: 13.3508

Surface and Volume Properties
Accessible surface: 528.614	Positive charged surface: 419.76	Negative charged surface: 108.853	Volume: 289.875
Hydrophobic surface: 506.359	Hydrophilic surface: 22.255

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

Parent related molecule:

MMs00811063
CHEMBRIDGE-ZINC04913815