MDPI-ZINC03847136

MMsINC code: MMs02180578

• Type: Neutral
• Formula: C₃₆H₄₆N₄
• SMILES: [nH]1c2=C3N=C(\C=C/c4[nH]c(C5=NC(=CC=c1c(CC)c2CC)C(CC)=C5CC)c(CC)c4CC)C(CC)=C3CC
• InChI: InChI=1/C36H46N4/c1-9-21-25(13-5)33-34-26(14-6)22(10-2)31(38-34)19-20-32-24(12-4)28(16-8)36(40-32)35-27(15-7)23(11-3)30(39-35)18-17-29(21)37-33/h17-20,37,40H,9-16H2,1-8H3/b18-17-,20-19-,29-17-,30-18-,31-19-,32-20-,34-33-,36-35-

Potential Energy
Epot(MMFF94)=173.036 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 534.792 g/mol
• logS: -9.36198
• SlogP: 7.58238
• Reactive groups: 0

Topological Properties

• Globularity: 0.278916
• Sterimol/B1: 3.61069
• Sterimol/B2: 4.49655
• Sterimol/B3: 5.7259
• Sterimol/B4: 10.4009
• Sterimol/L: 14.4212

Surface and Volume Properties

• Accessible surface: 831.364
• Positive charged surface: 551.451
• Negative charged surface: 279.913
• Volume: 577.375
• Hydrophobic surface: 630.639
• Hydrophilic surface: 200.725

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