NCID-ZINC04743081

MMsINC code: MMs02399370

• Type: Neutral
• Formula: C₃₂H₄₂N₈O₂
• SMILES: O=C(Nc1ccc(cc1)/C(=N\CCCC)/NC)Nc1ccc(NC(=O)Nc2ccc(cc2)/C(=N/CCCC)/NC)cc1
• InChI: InChI=1/C32H42N8O2/c1-5-7-21-35-29(33-3)23-9-13-25(14-10-23)37-31(41)39-27-17-19-28(20-18-27)40-32(42)38-26-15-11-24(12-16-26)30(34-4)36-22-8-6-2/h9-20H,5-8,21-22H2,1-4H3,(H,33,35)(H,34,36)(H2,37,39,41)(H2,38,40,42)

Potential Energy
Epot(MMFF94)=174.128 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 570.742 g/mol
• logS: -7.68942
• SlogP: 6.5068
• Reactive groups: 0

Topological Properties

• Globularity: 0.0241605
• Sterimol/B1: 2.15812
• Sterimol/B2: 3.73868
• Sterimol/B3: 5.52168
• Sterimol/B4: 10.5206
• Sterimol/L: 31.1543

Surface and Volume Properties

• Accessible surface: 1036.41
• Positive charged surface: 762.028
• Negative charged surface: 274.381
• Volume: 577.5
• Hydrophobic surface: 821.236
• Hydrophilic surface: 215.174

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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: 3
• Oprea's lead like rule: 0