NCID-ZINC04692069

MMsINC code: MMs02393696

• Type: Neutral
• Formula: C₃₀H₂₈Br₂N₄O₄
• SMILES: BrC=1C=2N=C(C=c3[nH]c(=CC4=NC(=Cc5[nH]c(C=2)c(C)c5CCC(O)=O)C(CCC(O)=O)=C4C)c(C)c3Br)C=1C
• InChI: InChI=1/C30H28Br2N4O4/c1-13-17(5-7-27(37)38)23-12-24-18(6-8-28(39)40)14(2)20(34-24)10-25-30(32)16(4)22(36-25)11-26-29(31)15(3)21(35-26)9-19(13)33-23/h9-12,34-35H,5-8H2,1-4H3,(H,37,38)(H,39,40)/b19-9-,20-10-,21-9-,22-11-,23-12-,24-12-,25-10-,26-11-

Potential Energy
Epot(MMFF94)=90.0426 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 668.386 g/mol
• logS: -6.81691
• SlogP: 5.56421
• Reactive groups: 0

Topological Properties

• Globularity: 0.0465382
• Sterimol/B1: 2.60523
• Sterimol/B2: 3.56741
• Sterimol/B3: 4.50685
• Sterimol/B4: 11.8369
• Sterimol/L: 17.4238

Surface and Volume Properties

• Accessible surface: 845.936
• Positive charged surface: 394.408
• Negative charged surface: 451.528
• Volume: 543.25
• Hydrophobic surface: 625.017
• Hydrophilic surface: 220.919

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: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0