PUBCHEM-ZINC05974302

MMsINC code: MMs03469967

• Type: Neutral
• Formula: C₂₃H₂₄N₈
• SMILES: [nH]1c2cc(ccc2nc1CCCc1[nH]c2cc(ccc2n1)C=1NCCN=1)C=1NCCN=1
• InChI: InChI=1/C23H24N8/c1(2-20-28-16-6-4-14(12-18(16)30-20)22-24-8-9-25-22)3-21-29-17-7-5-15(13-19(17)31-21)23-26-10-11-27-23/h4-7,12-13H,1-3,8-11H2,(H,24,25)(H,26,27)(H,28,30)(H,29,31)

Potential Energy
Epot(MMFF94)=83.4383 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.501 g/mol
• logS: -4.73357
• SlogP: 2.31404
• Reactive groups: 0

Topological Properties

• Globularity: 0.0302401
• Sterimol/B1: 2.6825
• Sterimol/B2: 3.44941
• Sterimol/B3: 5.515
• Sterimol/B4: 5.91981
• Sterimol/L: 24.0062

Surface and Volume Properties

• Accessible surface: 735.54
• Positive charged surface: 566.261
• Negative charged surface: 169.279
• Volume: 400.5
• Hydrophobic surface: 539.257
• Hydrophilic surface: 196.283

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 1