MMsINC Database Search


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MMsINC code: MMs00737965

Type: Ionized
Formula: C₁₆H₂₈NO₂+

SMILES:

O(CCOCC[NH+](CC)CC)c1cc(ccc1C)C

InChI:

InChI=1/C16H27NO2/c1-5-17(6-2)9-10-18-11-12-19-16-13-14(3)7-8-15(16)4/h7-8,13H,5-6,9-12H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6367 kcal/mol

Physical Properties
Molecular Weight: 266.405 g/mol	logS: -2.74021	SlogP: 1.62354	Reactive groups: 0

Topological Properties
Globularity: 0.180249	Sterimol/B1: 3.10577	Sterimol/B2: 4.8472	Sterimol/B3: 5.15844
Sterimol/B4: 6.163	Sterimol/L: 15.0897

Surface and Volume Properties
Accessible surface: 567.656	Positive charged surface: 430.202	Negative charged surface: 137.454	Volume: 303.25
Hydrophobic surface: 511.717	Hydrophilic surface: 55.939

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

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Parent related molecule:

MMs00737964
CHEMBRIDGE-ZINC02896686