MMsINC Database Search


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MMsINC code: MMs03335535

Type: Neutral
Formula: C₂₂H₄₂N₂O₂+2

SMILES:

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

InChI:

InChI=1/C22H42N2O2/c1-5-13-23(7-3,15-17-25)19-21-9-11-22(12-10-21)20-24(8-4,14-6-2)16-18-26/h9-12,25-26H,5-8,13-20H2,1-4H3/q+2/t23-,24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=213.738 kcal/mol

Physical Properties
Molecular Weight: 366.59 g/mol	logS: -2.17432	SlogP: 3.6974	Reactive groups: 0

Topological Properties
Globularity: 0.0541512	Sterimol/B1: 3.09888	Sterimol/B2: 3.5451	Sterimol/B3: 5.28802
Sterimol/B4: 5.54942	Sterimol/L: 18.1369

Surface and Volume Properties
Accessible surface: 634.352	Positive charged surface: 511.697	Negative charged surface: 122.655	Volume: 402.25
Hydrophobic surface: 449.189	Hydrophilic surface: 185.163

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

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.