NCID-ZINC04886969

MMsINC code: MMs02412373

• Type: Neutral
• Formula: C₂₈H₃₈N₈O₂
• SMILES: O=C(Nc1ccc(cc1)C=1NCCN=1)NCCCCCCCCNC(=O)Nc1ccc(cc1)C=1NCCN=1
• InChI: InChI=1/C28H38N8O2/c37-27(35-23-11-7-21(8-12-23)25-29-17-18-30-25)33-15-5-3-1-2-4-6-16-34-28(38)36-24-13-9-22(10-14-24)26-31-19-20-32-26/h7-14H,1-6,15-20H2,(H,29,30)(H,31,32)(H2,33,35,37)(H2,34,36,38)

Potential Energy
Epot(MMFF94)=76.9376 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 518.666 g/mol
• logS: -5.88284
• SlogP: 3.67
• Reactive groups: 0

Topological Properties

• Globularity: 0.00462828
• Sterimol/B1: 2.77257
• Sterimol/B2: 3.55441
• Sterimol/B3: 3.70073
• Sterimol/B4: 5.12672
• Sterimol/L: 35.1316

Surface and Volume Properties

• Accessible surface: 961.086
• Positive charged surface: 740.178
• Negative charged surface: 220.908
• Volume: 518.75
• Hydrophobic surface: 720.197
• Hydrophilic surface: 240.889

Pharmacophoric Properties

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