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MMsINC code: MMs00350285

Type: Ionized
Formula: C₂₄H₃₆N₂O₅+2

SMILES:

O(CC)c1cc(ccc1OC)C[NH+]1CC[NH+](CC1)Cc1cc(OC)c(OC)cc1OC

InChI:

InChI=1/C24H34N2O5/c1-6-31-24-13-18(7-8-20(24)27-2)16-25-9-11-26(12-10-25)17-19-14-22(29-4)23(30-5)15-21(19)28-3/h7-8,13-15H,6,9-12,16-17H2,1-5H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.663 kcal/mol

Physical Properties
Molecular Weight: 432.561 g/mol	logS: -3.60129	SlogP: 1.1361	Reactive groups: 0

Topological Properties
Globularity: 0.147979	Sterimol/B1: 2.13608	Sterimol/B2: 3.94581	Sterimol/B3: 6.89368
Sterimol/B4: 9.75153	Sterimol/L: 18.7175

Surface and Volume Properties
Accessible surface: 795.763	Positive charged surface: 699.313	Negative charged surface: 96.4498	Volume: 448.625
Hydrophobic surface: 711.644	Hydrophilic surface: 84.119

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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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Parent related molecule:

MMs00350284
ASINEX-ZINC04538567