NCID-ZINC04808238

MMsINC code: MMs02409209

• Type: Neutral
• Formula: C₄₄H₆₀N₂O₂+2
• SMILES: O(CC[N+](Cc1ccccc1)(CC)CC)c1ccc(cc1)/C(=C(/CC)\c1ccc(OCC[N+](Cc2ccccc2)(CC)CC)cc1)/CC
• InChI: InChI=1/C44H60N2O2/c1-7-43(39-23-27-41(28-24-39)47-33-31-45(9-3,10-4)35-37-19-15-13-16-20-37)44(8-2)40-25-29-42(30-26-40)48-34-32-46(11-5,12-6)36-38-21-17-14-18-22-38/h13-30H,7-12,31-36H2,1-6H3/q+2/b44-43+

Potential Energy
Epot(MMFF94)=313.98 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 648.976 g/mol
• logS: -10.4307
• SlogP: 10.8214
• Reactive groups: 0

Topological Properties

• Globularity: 0.0393231
• Sterimol/B1: 2.51467
• Sterimol/B2: 2.57388
• Sterimol/B3: 7.07858
• Sterimol/B4: 7.48009
• Sterimol/L: 28.9025

Surface and Volume Properties

• Accessible surface: 1042.92
• Positive charged surface: 702.892
• Negative charged surface: 340.025
• Volume: 701.875
• Hydrophobic surface: 896.268
• Hydrophilic surface: 146.652

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0