CHEMSTAR-ZINC04017878

MMsINC code: MMs01088353

• Type: Neutral
• Formula: C₄₁H₂₉ClN₆O₄
• SMILES: Clc1c2[nH]c(nc2ccc1NC(=O)c1ccc(\N=C\c2ccccc2O)cc1)-c1ccc(NC(=O)c2ccc(\N=C\c3ccccc3O)cc2)cc1
• InChI: InChI=1/C41H29ClN6O4/c42-37-33(47-41(52)27-13-17-31(18-14-27)44-24-29-6-2-4-8-36(29)50)21-22-34-38(37)48-39(46-34)25-9-19-32(20-10-25)45-40(51)26-11-15-30(16-12-26)43-23-28-5-1-3-7-35(28)49/h1-24,49-50H,(H,45,51)(H,46,48)(H,47,52)/b43-23+,44-24+

Potential Energy
Epot(MMFF94)=209.781 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 705.174 g/mol
• logS: -12.2901
• SlogP: 9.3003
• Reactive groups: 0

Topological Properties

• Globularity: 0.00876661
• Sterimol/B1: 2.44684
• Sterimol/B2: 5.19326
• Sterimol/B3: 5.70895
• Sterimol/B4: 7.5809
• Sterimol/L: 37.482

Surface and Volume Properties

• Accessible surface: 1106.35
• Positive charged surface: 603.956
• Negative charged surface: 502.395
• Volume: 648.75
• Hydrophobic surface: 906.331
• Hydrophilic surface: 200.019

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• 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