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MMsINC code: MMs03166918

Type: Ionized
Formula: C₂₆H₄₂N₂O₂+2

SMILES:

Oc1ccccc1C[NH2+]CCCCCCCCCCCC[NH2+]Cc1ccccc1O

InChI:

InChI=1/C26H40N2O2/c29-25-17-11-9-15-23(25)21-27-19-13-7-5-3-1-2-4-6-8-14-20-28-22-24-16-10-12-18-26(24)30/h9-12,15-18,27-30H,1-8,13-14,19-22H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.3259 kcal/mol

Physical Properties
Molecular Weight: 414.634 g/mol	logS: -5.78594	SlogP: 4.3586	Reactive groups: 0

Topological Properties
Globularity: 0.0123963	Sterimol/B1: 2.46108	Sterimol/B2: 3.73724	Sterimol/B3: 3.81843
Sterimol/B4: 3.86222	Sterimol/L: 30.8082

Surface and Volume Properties
Accessible surface: 871.718	Positive charged surface: 673.314	Negative charged surface: 198.404	Volume: 461.625
Hydrophobic surface: 759.518	Hydrophilic surface: 112.2

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

search links for this molecule:

Parent related molecule:

MMs03166917
PUBCHEM-ZINC04760044