LOPAC-ZINC04490949

MMsINC code: MMs02126462

• Type: Neutral
• Formula: C₄₀H₄₈N₄O₄+2
• SMILES: O=C1N(CCC[N+](CCCCCC[N+](CCCN2C(=O)c3c4c(cccc4ccc3)C2=O)(C)C)(C)C)C(=O)c2c3c1cccc3ccc2
• InChI: InChI=1/C40H48N4O4/c1-43(2,27-13-23-41-37(45)31-19-9-15-29-16-10-20-32(35(29)31)38(41)46)25-7-5-6-8-26-44(3,4)28-14-24-42-39(47)33-21-11-17-30-18-12-22-34(36(30)33)40(42)48/h9-12,15-22H,5-8,13-14,23-28H2,1-4H3/q+2

Potential Energy
Epot(MMFF94)=167.889 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 648.848 g/mol
• logS: -8.78032
• SlogP: 6.3786
• Reactive groups: 0

Topological Properties

• Globularity: 0.0152684
• Sterimol/B1: 3.34722
• Sterimol/B2: 3.63995
• Sterimol/B3: 4.39057
• Sterimol/B4: 6.0401
• Sterimol/L: 32.0952

Surface and Volume Properties

• Accessible surface: 1053.31
• Positive charged surface: 725.408
• Negative charged surface: 306.259
• Volume: 645.75
• Hydrophobic surface: 861.841
• Hydrophilic surface: 191.469

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• 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