NCID-ZINC01687832

MMsINC code: MMs02320492

• Type: Neutral
• Formula: C₃₃H₃₂N₈O₂
• SMILES: O=C(Nc1cc(ccc1)C=1NCCN=1)Nc1ccc(cc1)Cc1ccc(NC(=O)Nc2cc(ccc2)C=2NCCN=2)cc1
• InChI: InChI=1/C33H32N8O2/c42-32(40-28-5-1-3-24(20-28)30-34-15-16-35-30)38-26-11-7-22(8-12-26)19-23-9-13-27(14-10-23)39-33(43)41-29-6-2-4-25(21-29)31-36-17-18-37-31/h1-14,20-21H,15-19H2,(H,34,35)(H,36,37)(H2,38,40,42)(H2,39,41,43)

Potential Energy
Epot(MMFF94)=157.669 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 572.673 g/mol
• logS: -8.01508
• SlogP: 5.26497
• Reactive groups: 0

Topological Properties

• Globularity: 0.0510039
• Sterimol/B1: 2.42401
• Sterimol/B2: 6.68453
• Sterimol/B3: 6.73221
• Sterimol/B4: 8.02382
• Sterimol/L: 24.8936

Surface and Volume Properties

• Accessible surface: 957.158
• Positive charged surface: 672.67
• Negative charged surface: 284.488
• Volume: 551.625
• Hydrophobic surface: 724.318
• Hydrophilic surface: 232.84

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