NCID-ZINC05411482

MMsINC code: MMs02460239

• Type: Neutral
• Formula: C₃₃H₃₂N₆O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)C(N)Cc1c2c([nH]c1)cccc2)Cc1c2c([nH]c1)cccc2)Cc1c2c([nH]c1)cccc2
• InChI: InChI=1/C33H32N6O4/c34-25(13-19-16-35-26-10-4-1-7-22(19)26)31(40)38-29(14-20-17-36-27-11-5-2-8-23(20)27)32(41)39-30(33(42)43)15-21-18-37-28-12-6-3-9-24(21)28/h1-12,16-18,25,29-30,35-37H,13-15,34H2,(H,38,40)(H,39,41)(H,42,43)/t25-,29+,30-/m0/s1

Potential Energy
Epot(MMFF94)=145.927 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 576.657 g/mol
• logS: -5.98069
• SlogP: 3.53981
• Reactive groups: 0

Topological Properties

• Globularity: 0.13961
• Sterimol/B1: 5.3482
• Sterimol/B2: 5.96368
• Sterimol/B3: 5.98128
• Sterimol/B4: 7.42476
• Sterimol/L: 19.2751

Surface and Volume Properties

• Accessible surface: 840.131
• Positive charged surface: 497.284
• Negative charged surface: 334.069
• Volume: 544
• Hydrophobic surface: 541.561
• Hydrophilic surface: 298.57

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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