MDPI-ZINC04268307

MMsINC code: MMs02186471

• Type: Tautomer
• Formula: C₄₀H₄₆N₄
• SMILES: [nH]1c2C#CC3=N\C(=C/C=C/4\NC(=C=C=C5N=C(\C=C/c1c(CC)c2CC)C(CC)=C5CC)C(CC)=C\4CC)\C(CC)=C3CC
• InChI: InChI=1/C40H46N4/c1-9-25-26(10-2)34-19-20-36-29(13-5)30(14-6)38(43-36)23-24-40-32(16-8)31(15-7)39(44-40)22-21-37-28(12-4)27(11-3)35(42-37)18-17-33(25)41-34/h17-18,23-24,41,44H,9-16H2,1-8H3/b18-17-,24-23?,33-17-,35-18-,38-23-,40-24-

Potential Energy
Epot(MMFF94)=194.831 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 582.836 g/mol
• logS: -10.3451
• SlogP: 9.66955
• Reactive groups: 0

Topological Properties

• Globularity: 0.151763
• Sterimol/B1: 2.05194
• Sterimol/B2: 5.64006
• Sterimol/B3: 8.18062
• Sterimol/B4: 11.947
• Sterimol/L: 16.2283

Surface and Volume Properties

• Accessible surface: 967.995
• Positive charged surface: 644.138
• Negative charged surface: 323.857
• Volume: 634.875
• Hydrophobic surface: 742.773
• Hydrophilic surface: 225.222

Pharmacophoric Properties

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