MDPI-ZINC03847138

MMsINC code: MMs02180580

• Type: Neutral
• Formula: C₃₂H₃₈N₄
• SMILES: [nH]1c/2ccc1C1=N\C(\C=C1)=C(/CCC)\C(=c1[nH]c(=C3N=C(C=C3)\C(\CCC)=C\2/CCC)cc1)CCC
• InChI: InChI=1/C32H38N4/c1-5-9-21-22(10-6-2)26-14-18-31(34-26)32-20-16-28(36-32)24(12-8-4)23(11-7-3)27-15-19-30(35-27)29-17-13-25(21)33-29/h13-20,33,36H,5-12H2,1-4H3/b22-21-,24-23-,25-21-,26-22-,27-23-,28-24-,30-29-,32-31-

Potential Energy
Epot(MMFF94)=156.331 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 478.684 g/mol
• logS: -8.7201
• SlogP: 6.8933
• Reactive groups: 0

Topological Properties

• Globularity: 0.0364482
• Sterimol/B1: 2.94872
• Sterimol/B2: 3.1875
• Sterimol/B3: 4.25043
• Sterimol/B4: 8.52323
• Sterimol/L: 18.6353

Surface and Volume Properties

• Accessible surface: 763.419
• Positive charged surface: 467.216
• Negative charged surface: 296.202
• Volume: 504.875
• Hydrophobic surface: 627.28
• Hydrophilic surface: 136.139

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: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0