MDPI-ZINC03847137

MMsINC code: MMs02180579

• Type: Neutral
• Formula: C₃₂H₃₈N₄
• SMILES: [nH]1c2\C=C/C3=NC(C=C3CCC)=c3[nH]c(=CC=C4N=C(C=C4CCC)c1cc2CCC)c(c3)CCC
• InChI: InChI=1/C32H38N4/c1-5-9-21-17-29-30-18-22(10-6-2)27(34-30)15-16-28-24(12-8-4)20-32(36-28)31-19-23(11-7-3)26(35-31)14-13-25(21)33-29/h13-20,33,36H,5-12H2,1-4H3/b14-13-,16-15-,25-13-,26-14-,27-15-,28-16-,30-29-,32-31-

Potential Energy
Epot(MMFF94)=103.352 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 478.684 g/mol
• logS: -9.00714
• SlogP: 6.45764
• Reactive groups: 0

Topological Properties

• Globularity: 0.0376403
• Sterimol/B1: 2.47004
• Sterimol/B2: 2.50323
• Sterimol/B3: 3.75213
• Sterimol/B4: 12.9831
• Sterimol/L: 17.0432

Surface and Volume Properties

• Accessible surface: 824.857
• Positive charged surface: 564.666
• Negative charged surface: 260.191
• Volume: 514
• Hydrophobic surface: 690.328
• Hydrophilic surface: 134.529

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