NCID-ZINC05390436

MMsINC code: MMs02458354

• Type: Neutral
• Formula: C₂₉H₃₀N₄O₂
• SMILES: O(C)c1ccc(cc1)\C=C/c1nc(Nc2cc(CN3CCCCC3)c(O)cc2)c2c(n1)cccc2
• InChI: InChI=1/C29H30N4O2/c1-35-24-13-9-21(10-14-24)11-16-28-31-26-8-4-3-7-25(26)29(32-28)30-23-12-15-27(34)22(19-23)20-33-17-5-2-6-18-33/h3-4,7-16,19,34H,2,5-6,17-18,20H2,1H3,(H,30,31,32)/b16-11-

Potential Energy
Epot(MMFF94)=135.899 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 466.585 g/mol
• logS: -6.45913
• SlogP: 6.5103
• Reactive groups: 0

Topological Properties

• Globularity: 0.0838905
• Sterimol/B1: 4.59349
• Sterimol/B2: 4.64333
• Sterimol/B3: 5.68387
• Sterimol/B4: 5.82904
• Sterimol/L: 20.2837

Surface and Volume Properties

• Accessible surface: 760.233
• Positive charged surface: 523.518
• Negative charged surface: 230.753
• Volume: 463.875
• Hydrophobic surface: 679.428
• Hydrophilic surface: 80.805

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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: 1
• Oprea's lead like rule: 0