PUBCHEM-ZINC03873342

MMsINC code: MMs03081879

• Type: Neutral
• Formula: C₂₂H₂₄Br₂N₁₀O₂
• SMILES: Brc1cc([nH]c1)C(=O)NCC1C(C(C1CNC(=O)c1[nH]cc(Br)c1)c1[nH]c(nc1)N)c1nc([nH]c1)N
• InChI: InChI=1/C22H24Br2N10O2/c23-9-1-13(27-3-9)19(35)29-5-11-12(6-30-20(36)14-2-10(24)4-28-14)18(16-8-32-22(26)34-16)17(11)15-7-31-21(25)33-15/h1-4,7-8,11-12,17-18,27-28H,5-6H2,(H,29,35)(H,30,36)(H3,25,31,33)(H3,26,32,34)/t11-,12+,17-,18+

Potential Energy
Epot(MMFF94)=36.2238 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 620.31 g/mol
• logS: -4.71342
• SlogP: 2.4518
• Reactive groups: 0

Topological Properties

• Globularity: 0.0651856
• Sterimol/B1: 2.85839
• Sterimol/B2: 3.28146
• Sterimol/B3: 5.07131
• Sterimol/B4: 11.934
• Sterimol/L: 21.9824

Surface and Volume Properties

• Accessible surface: 845.61
• Positive charged surface: 407.853
• Negative charged surface: 401.571
• Volume: 478
• Hydrophobic surface: 429.965
• Hydrophilic surface: 415.645

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0