MMsINC Database Search


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MMsINC code: MMs02465919

Type: Neutral
Formula: C₂₃H₄₀NO₂+

SMILES:

O(CCCCCC)c1cc(OCCCC[N+]2(CCCCC2)CC)ccc1

InChI:

InChI=1/C23H40NO2/c1-3-5-6-11-19-25-22-14-13-15-23(21-22)26-20-12-10-18-24(4-2)16-8-7-9-17-24/h13-15,21H,3-12,16-20H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8148 kcal/mol

Physical Properties
Molecular Weight: 362.578 g/mol	logS: -4.81269	SlogP: 5.8253	Reactive groups: 0

Topological Properties
Globularity: 0.0165897	Sterimol/B1: 3.67897	Sterimol/B2: 3.76524	Sterimol/B3: 4.01581
Sterimol/B4: 5.23575	Sterimol/L: 24.7247

Surface and Volume Properties
Accessible surface: 745.334	Positive charged surface: 576.215	Negative charged surface: 169.119	Volume: 404.5
Hydrophobic surface: 675.398	Hydrophilic surface: 69.936

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.