NCID-ZINC05759313

MMsINC code: MMs02495320

• Type: Neutral
• Formula: C₃₆H₄₂N₆O₄
• SMILES: O=C1NC2C(=CN(C=C2)Cc2ccccc2)C(=O)NC(C(C)C)C(=O)NC2C(=CN(C=C2)Cc2ccccc2)C(=O)NC1C(C)C
• InChI: InChI=1/C36H42N6O4/c1-23(2)31-35(45)37-29-15-17-42(20-26-13-9-6-10-14-26)22-28(29)34(44)40-32(24(3)4)36(46)38-30-16-18-41(21-27(30)33(43)39-31)19-25-11-7-5-8-12-25/h5-18,21-24,29-32H,19-20H2,1-4H3,(H,37,45)(H,38,46)(H,39,43)(H,40,44)/t29-,30+,31-,32-/m1/s1

Potential Energy
Epot(MMFF94)=169.225 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 622.77 g/mol
• logS: -6.62988
• SlogP: 3.6108
• Reactive groups: 0

Topological Properties

• Globularity: 0.136785
• Sterimol/B1: 2.70943
• Sterimol/B2: 3.83923
• Sterimol/B3: 6.99505
• Sterimol/B4: 11.1732
• Sterimol/L: 20.3134

Surface and Volume Properties

• Accessible surface: 905.083
• Positive charged surface: 570.686
• Negative charged surface: 334.396
• Volume: 605.25
• Hydrophobic surface: 713.482
• Hydrophilic surface: 191.601

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0