NCID-ZINC04801965

MMsINC code: MMs02407197

• Type: Neutral
• Formula: C₃₂H₄₂N₈O₄
• SMILES: O(CCC\N=C(\NC)/c1ccc(NC(=O)Nc2ccc(NC(=O)Nc3ccc(cc3)/C(=N\CCCOC)/NC)cc2)cc1)C
• InChI: InChI=1/C32H42N8O4/c1-33-29(35-19-5-21-43-3)23-7-11-25(12-8-23)37-31(41)39-27-15-17-28(18-16-27)40-32(42)38-26-13-9-24(10-14-26)30(34-2)36-20-6-22-44-4/h7-18H,5-6,19-22H2,1-4H3,(H,33,35)(H,34,36)(H2,37,39,41)(H2,38,40,42)

Potential Energy
Epot(MMFF94)=195.844 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 602.74 g/mol
• logS: -6.28984
• SlogP: 4.9796
• Reactive groups: 0

Topological Properties

• Globularity: 0.0322747
• Sterimol/B1: 3.12085
• Sterimol/B2: 4.13226
• Sterimol/B3: 6.17132
• Sterimol/B4: 9.18521
• Sterimol/L: 31.4314

Surface and Volume Properties

• Accessible surface: 1068.98
• Positive charged surface: 827.732
• Negative charged surface: 241.244
• Volume: 596
• Hydrophobic surface: 877.483
• Hydrophilic surface: 191.497

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: 3
• Oprea's lead like rule: 0