NCID-ZINC05615003

MMsINC code: MMs02480559

• Type: Neutral
• Formula: C₂₈H₃₄N₁₀O₂
• SMILES: Oc1ccc(Nc2nc(nc(c2)C)N)cc1CN1CCN(CC1)Cc1cc(Nc2nc(nc(c2)C)N)ccc1O
• InChI: InChI=1/C28H34N10O2/c1-17-11-25(35-27(29)31-17)33-21-3-5-23(39)19(13-21)15-37-7-9-38(10-8-37)16-20-14-22(4-6-24(20)40)34-26-12-18(2)32-28(30)36-26/h3-6,11-14,39-40H,7-10,15-16H2,1-2H3,(H3,29,31,33,35)(H3,30,32,34,36)

Potential Energy
Epot(MMFF94)=75.9158 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 542.648 g/mol
• logS: -5.28796
• SlogP: 3.79684
• Reactive groups: 0

Topological Properties

• Globularity: 0.166929
• Sterimol/B1: 1.969
• Sterimol/B2: 3.67737
• Sterimol/B3: 6.9017
• Sterimol/B4: 12.6915
• Sterimol/L: 17.0673

Surface and Volume Properties

• Accessible surface: 890.51
• Positive charged surface: 656.225
• Negative charged surface: 234.285
• Volume: 515.875
• Hydrophobic surface: 569.876
• Hydrophilic surface: 320.634

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• 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: 3
• Oprea's lead like rule: 0