MMsINC Database Search


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MMsINC code: MMs00801657

Type: Ionized
Formula: C₂₁H₂₉N₂O₂+

SMILES:

O(CCOCC[NH+]1CCN(CC1)C)c1ccccc1-c1ccccc1

InChI:

InChI=1/C21H28N2O2/c1-22-11-13-23(14-12-22)15-16-24-17-18-25-21-10-6-5-9-20(21)19-7-3-2-4-8-19/h2-10H,11-18H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.409 kcal/mol

Physical Properties
Molecular Weight: 341.475 g/mol	logS: -3.92451	SlogP: 1.5793	Reactive groups: 0

Topological Properties
Globularity: 0.229344	Sterimol/B1: 3.2179	Sterimol/B2: 4.3123	Sterimol/B3: 6.67381
Sterimol/B4: 7.60677	Sterimol/L: 14.3644

Surface and Volume Properties
Accessible surface: 664.492	Positive charged surface: 525.3	Negative charged surface: 137.77	Volume: 365.75
Hydrophobic surface: 641.178	Hydrophilic surface: 23.314

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00801656
CHEMBRIDGE-ZINC04845294