MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00918199

Type: Ionized
Formula: C₂₄H₄₆N₂O₂+2

SMILES:

Oc1cc(C[NH+](CCCC)CCCC)c(O)cc1C[NH+](CCCC)CCCC

InChI:

InChI=1/C24H44N2O2/c1-5-9-13-25(14-10-6-2)19-21-17-24(28)22(18-23(21)27)20-26(15-11-7-3)16-12-8-4/h17-18,27-28H,5-16,19-20H2,1-4H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.4416 kcal/mol

Physical Properties
Molecular Weight: 394.644 g/mol	logS: -4.5319	SlogP: 3.6008	Reactive groups: 0

Topological Properties
Globularity: 0.0723842	Sterimol/B1: 2.66713	Sterimol/B2: 3.05597	Sterimol/B3: 5.37285
Sterimol/B4: 9.24739	Sterimol/L: 20.6191

Surface and Volume Properties
Accessible surface: 814.511	Positive charged surface: 661.993	Negative charged surface: 152.517	Volume: 455.875
Hydrophobic surface: 652.605	Hydrophilic surface: 161.906

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:

MMs00918198
CHEMDIV-ZINC03899211