MDPI-ZINC04268305

MMsINC code: MMs02186469

• Type: Neutral
• Formula: C₄₀H₅₆N₄
• SMILES: n1(c2C=c3n(c(=Cc4n(c(C=c5n(c(=Cc1c(CC)c2CC)c(CC)c5CC)C)c(CC)c4CC)C)c(CC)c3CC)C)C
• InChI: InChI=1/C40H56N4/c1-13-25-26(14-2)34-22-36-29(17-5)30(18-6)38(43(36)11)24-40-32(20-8)31(19-7)39(44(40)12)23-37-28(16-4)27(15-3)35(42(37)10)21-33(25)41(34)9/h21-24H,13-20H2,1-12H3/b33-21-,34-22-,35-21?,36-22?,37-23?,38-24?,39-23-,40-24-

Potential Energy
Epot(MMFF94)=283.747 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 592.916 g/mol
• logS: -7.69466
• SlogP: 6.60496
• Reactive groups: 0

Topological Properties

• Globularity: 0.341528
• Sterimol/B1: 4.66991
• Sterimol/B2: 5.14547
• Sterimol/B3: 5.71252
• Sterimol/B4: 8.4084
• Sterimol/L: 17.2467

Surface and Volume Properties

• Accessible surface: 850.267
• Positive charged surface: 650.808
• Negative charged surface: 199.459
• Volume: 656.125
• Hydrophobic surface: 687.766
• Hydrophilic surface: 162.501

Pharmacophoric Properties

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