MMsINC Database Search


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MMsINC code: MMs02371340

Type: Neutral
Formula: C₂₀H₃₈N₂O₂+2

SMILES:

O(CCC[N+](CC)(C)C)c1ccc(OCCC[N+](CC)(C)C)cc1

InChI:

InChI=1/C20H38N2O2/c1-7-21(3,4)15-9-17-23-19-11-13-20(14-12-19)24-18-10-16-22(5,6)8-2/h11-14H,7-10,15-18H2,1-6H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.901 kcal/mol

Physical Properties
Molecular Weight: 338.536 g/mol	logS: -2.07862	SlogP: 3.417	Reactive groups: 0

Topological Properties
Globularity: 0.0202444	Sterimol/B1: 2.45606	Sterimol/B2: 3.57439	Sterimol/B3: 3.57455
Sterimol/B4: 6.97409	Sterimol/L: 22.4486

Surface and Volume Properties
Accessible surface: 682.784	Positive charged surface: 559.564	Negative charged surface: 123.221	Volume: 377
Hydrophobic surface: 550.894	Hydrophilic surface: 131.89

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.