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MMsINC code: MMs03243797

Type: Neutral
Formula: C₂₂H₂₄NO+

SMILES:

OCC([n+]1c(cc(cc1C)-c1ccccc1)-c1ccccc1)CC

InChI:

InChI=1/C22H24NO/c1-3-21(16-24)23-17(2)14-20(18-10-6-4-7-11-18)15-22(23)19-12-8-5-9-13-19/h4-15,21,24H,3,16H2,1-2H3/q+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=231.225 kcal/mol

Physical Properties
Molecular Weight: 318.44 g/mol	logS: -5.45775	SlogP: 4.65542	Reactive groups: 0

Topological Properties
Globularity: 0.0864744	Sterimol/B1: 2.35618	Sterimol/B2: 3.28794	Sterimol/B3: 5.66594
Sterimol/B4: 8.34661	Sterimol/L: 14.8633

Surface and Volume Properties
Accessible surface: 571.401	Positive charged surface: 326.485	Negative charged surface: 232.252	Volume: 335.375
Hydrophobic surface: 501.64	Hydrophilic surface: 69.761

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

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Ions/Tautomers related molecules

MMs03243798
PUBCHEM-ZINC05337063