NCID-ZINC04683972

MMsINC code: MMs02393298

• Type: Neutral
• Formula: C₃₂H₃₂Br₂N₄O₄
• SMILES: BrC=1C=2N=C(C=c3[nH]c(=CC4=NC(=Cc5[nH]c(C=2)c(C)c5CCC(OC)=O)C(CCC(OC)=O)=C4C)c(C)c3Br)C=1C
• InChI: InChI=1/C32H32Br2N4O4/c1-15-19(7-9-29(39)41-5)25-14-26-20(8-10-30(40)42-6)16(2)22(36-26)12-27-32(34)18(4)24(38-27)13-28-31(33)17(3)23(37-28)11-21(15)35-25/h11-14,36-37H,7-10H2,1-6H3/b21-11-,22-12-,23-11-,24-13-,25-14-,26-14-,27-12-,28-13-

Potential Energy
Epot(MMFF94)=110.365 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 696.44 g/mol
• logS: -7.64157
• SlogP: 5.74101
• Reactive groups: 1

Topological Properties

• Globularity: 0.0540456
• Sterimol/B1: 2.65622
• Sterimol/B2: 3.66398
• Sterimol/B3: 5.18217
• Sterimol/B4: 11.754
• Sterimol/L: 18.5602

Surface and Volume Properties

• Accessible surface: 917.341
• Positive charged surface: 501.652
• Negative charged surface: 415.688
• Volume: 581.75
• Hydrophobic surface: 808.94
• Hydrophilic surface: 108.401

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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