MMsINC Database Search


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MMsINC code: MMs03808361

Type: Neutral
Formula: C₂₁H₂₂NO₂+

SMILES:

O(CCOCC[n+]1ccccc1)c1ccccc1-c1ccccc1

InChI:

InChI=1/C21H22NO2/c1-3-9-19(10-4-1)20-11-5-6-12-21(20)24-18-17-23-16-15-22-13-7-2-8-14-22/h1-14H,15-18H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.681 kcal/mol

Physical Properties
Molecular Weight: 320.412 g/mol	logS: -4.4101	SlogP: 4.0031	Reactive groups: 0

Topological Properties
Globularity: 0.0405446	Sterimol/B1: 2.45546	Sterimol/B2: 3.20496	Sterimol/B3: 3.44157
Sterimol/B4: 8.7802	Sterimol/L: 17.8025

Surface and Volume Properties
Accessible surface: 617.478	Positive charged surface: 411.028	Negative charged surface: 201.663	Volume: 335.75
Hydrophobic surface: 580.189	Hydrophilic surface: 37.289

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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Ions/Tautomers related molecules: no related molecules available.