NCID-ZINC05647943

MMsINC code: MMs02482692

• Type: Neutral
• Formula: C₃₀H₃₆N₆O₂
• SMILES: Oc1ccccc1-c1nc(ncc1C)NCCCCCCCCNc1nc(-c2ccccc2O)c(cn1)C
• InChI: InChI=1/C30H36N6O2/c1-21-19-33-29(35-27(21)23-13-7-9-15-25(23)37)31-17-11-5-3-4-6-12-18-32-30-34-20-22(2)28(36-30)24-14-8-10-16-26(24)38/h7-10,13-16,19-20,37-38H,3-6,11-12,17-18H2,1-2H3,(H,31,33,35)(H,32,34,36)

Potential Energy
Epot(MMFF94)=61.9238 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 512.658 g/mol
• logS: -8.00626
• SlogP: 6.49324
• Reactive groups: 0

Topological Properties

• Globularity: 0.0110169
• Sterimol/B1: 2.58885
• Sterimol/B2: 3.12301
• Sterimol/B3: 3.97208
• Sterimol/B4: 7.44923
• Sterimol/L: 30.0847

Surface and Volume Properties

• Accessible surface: 934.835
• Positive charged surface: 681.704
• Negative charged surface: 249.262
• Volume: 523.5
• Hydrophobic surface: 749.814
• Hydrophilic surface: 185.021

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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