MMsINC Database Search


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MMsINC code: MMs03348881

Type: Neutral
Formula: C₂₀H₃₈N₂O₂+2

SMILES:

OCC[N+](Cc1ccc(cc1)C[N+](CCO)(CC)CC)(CC)CC

InChI:

InChI=1/C20H38N2O2/c1-5-21(6-2,13-15-23)17-19-9-11-20(12-10-19)18-22(7-3,8-4)14-16-24/h9-12,23-24H,5-8,13-18H2,1-4H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=209.717 kcal/mol

Physical Properties
Molecular Weight: 338.536 g/mol	logS: -1.77078	SlogP: 2.9172	Reactive groups: 0

Topological Properties
Globularity: 0.059226	Sterimol/B1: 2.37509	Sterimol/B2: 3.14676	Sterimol/B3: 3.53371
Sterimol/B4: 7.26825	Sterimol/L: 17.0144

Surface and Volume Properties
Accessible surface: 584.964	Positive charged surface: 476.508	Negative charged surface: 108.456	Volume: 365.25
Hydrophobic surface: 399.866	Hydrophilic surface: 185.098

Pharmacophoric Properties
Hydrogen bond donors: 2	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.