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MMsINC code: MMs00725718

Type: Ionized
Formula: C₁₆H₂₄NO₂+

SMILES:

O(CCCC[NH+]1CCCCC1)c1cc(ccc1)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.212 kcal/mol

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

Topological Properties
Globularity: 0.0260889	Sterimol/B1: 2.53663	Sterimol/B2: 2.88474	Sterimol/B3: 3.74192
Sterimol/B4: 5.59441	Sterimol/L: 19.01

Surface and Volume Properties
Accessible surface: 556.591	Positive charged surface: 424.876	Negative charged surface: 131.715	Volume: 284.125
Hydrophobic surface: 466.244	Hydrophilic surface: 90.347

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:

MMs00725717
CHEMBRIDGE-ZINC02845651