NCID-ZINC01698602

MMsINC code: MMs02328867

• Type: Neutral
• Formula: C₂₈H₃₀N₈O₂
• SMILES: O=C(Nc1cc(ccc1)C1=NC(CN1)C)Nc1ccc(NC(=O)Nc2cc(ccc2)C2=NC(CN2)C)cc1
• InChI: InChI=1/C28H30N8O2/c1-17-15-29-25(31-17)19-5-3-7-23(13-19)35-27(37)33-21-9-11-22(12-10-21)34-28(38)36-24-8-4-6-20(14-24)26-30-16-18(2)32-26/h3-14,17-18H,15-16H2,1-2H3,(H,29,31)(H,30,32)(H2,33,35,37)(H2,34,36,38)/t17-,18-/m1/s1

Potential Energy
Epot(MMFF94)=132.362 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 510.602 g/mol
• logS: -6.55312
• SlogP: 4.4512
• Reactive groups: 0

Topological Properties

• Globularity: 0.0975241
• Sterimol/B1: 2.46965
• Sterimol/B2: 4.71162
• Sterimol/B3: 5.98854
• Sterimol/B4: 9.68767
• Sterimol/L: 21.2888

Surface and Volume Properties

• Accessible surface: 888.42
• Positive charged surface: 609.695
• Negative charged surface: 278.725
• Volume: 488.75
• Hydrophobic surface: 627.511
• Hydrophilic surface: 260.909

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0