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MMsINC code: MMs00725727

Type: Ionized
Formula: C₁₆H₂₄NO₂+

SMILES:

O(CCCC[NH+]1CCCCC1)c1ccc(cc1)C=O

InChI:

InChI=1/C16H23NO2/c18-14-15-6-8-16(9-7-15)19-13-5-4-12-17-10-2-1-3-11-17/h6-9,14H,1-5,10-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8849 kcal/mol

Physical Properties
Molecular Weight: 262.373 g/mol	logS: -2.47256	SlogP: 1.7269	Reactive groups: 1

Topological Properties
Globularity: 0.0250629	Sterimol/B1: 2.94464	Sterimol/B2: 3.07734	Sterimol/B3: 3.56682
Sterimol/B4: 4.7609	Sterimol/L: 18.7801

Surface and Volume Properties
Accessible surface: 551.664	Positive charged surface: 423.743	Negative charged surface: 127.921	Volume: 283.625
Hydrophobic surface: 461.514	Hydrophilic surface: 90.15

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:

MMs00725726
CHEMBRIDGE-ZINC02845670