CHEMSTAR-ZINC02204087

MMsINC code: MMs01080515

• Type: Neutral
• Formula: C₂₉H₃₂BrN₃O
• SMILES: Brc1cc2c([nH]c(C(=O)N\N=C\C(=C/CC=3C(CCCC=3C)(C)C)\C)c2-c2ccccc2)cc1
• InChI: InChI=1/C29H32BrN3O/c1-19(12-14-24-20(2)9-8-16-29(24,3)4)18-31-33-28(34)27-26(21-10-6-5-7-11-21)23-17-22(30)13-15-25(23)32-27/h5-7,10-13,15,17-18,32H,8-9,14,16H2,1-4H3,(H,33,34)/b19-12-,31-18+

Potential Energy
Epot(MMFF94)=136.506 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 518.499 g/mol
• logS: -9.89425
• SlogP: 8.176
• Reactive groups: 0

Topological Properties

• Globularity: 0.0685981
• Sterimol/B1: 2.00339
• Sterimol/B2: 6.03846
• Sterimol/B3: 6.64884
• Sterimol/B4: 6.75477
• Sterimol/L: 20.6091

Surface and Volume Properties

• Accessible surface: 816.146
• Positive charged surface: 464.289
• Negative charged surface: 347.481
• Volume: 486.375
• Hydrophobic surface: 704.335
• Hydrophilic surface: 111.811

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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