NCID-ZINC04808198

MMsINC code: MMs02409175

• Type: Neutral
• Formula: C₃₄H₃₂N₈O₂
• SMILES: O=C(Nc1cc(ccc1)C=1NCCN=1)Nc1ccc(cc1)\C=C/c1ccc(NC(=O)Nc2cc(ccc2)C=2NCCN=2)cc1
• InChI: InChI=1/C34H32N8O2/c43-33(41-29-5-1-3-25(21-29)31-35-17-18-36-31)39-27-13-9-23(10-14-27)7-8-24-11-15-28(16-12-24)40-34(44)42-30-6-2-4-26(22-30)32-37-19-20-38-32/h1-16,21-22H,17-20H2,(H,35,36)(H,37,38)(H2,39,41,43)(H2,40,42,44)/b8-7-

Potential Energy
Epot(MMFF94)=189.344 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 584.684 g/mol
• logS: -8.77288
• SlogP: 5.8446
• Reactive groups: 0

Topological Properties

• Globularity: 0.0493932
• Sterimol/B1: 2.5486
• Sterimol/B2: 6.43331
• Sterimol/B3: 6.94877
• Sterimol/B4: 10.733
• Sterimol/L: 21.6021

Surface and Volume Properties

• Accessible surface: 970.247
• Positive charged surface: 674.376
• Negative charged surface: 295.871
• Volume: 557.75
• Hydrophobic surface: 738.661
• Hydrophilic surface: 231.586

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