NCID-ZINC05374281

MMsINC code: MMs02456922

• Type: Neutral
• Formula: C₂₃H₃₁N₅O₆
• SMILES: O(Cc1ccccc1)C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC)C)=C)C
• InChI: InChI=1/C23H31N5O6/c1-14(19(29)24-4)25-21(31)18-11-8-12-28(18)22(32)16(3)26-20(30)15(2)27-23(33)34-13-17-9-6-5-7-10-17/h5-7,9-10,14-15,18H,3,8,11-13H2,1-2,4H3,(H,24,29)(H,25,31)(H,26,30)(H,27,33)/t14-,15-,18-/m1/s1

Potential Energy
Epot(MMFF94)=97.1865 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 473.53 g/mol
• logS: -3.9607
• SlogP: 0.4393
• Reactive groups: 1

Topological Properties

• Globularity: 0.0903577
• Sterimol/B1: 2.07795
• Sterimol/B2: 5.9504
• Sterimol/B3: 7.74635
• Sterimol/B4: 8.12811
• Sterimol/L: 20.4804

Surface and Volume Properties

• Accessible surface: 829.643
• Positive charged surface: 560.348
• Negative charged surface: 269.295
• Volume: 449
• Hydrophobic surface: 587.323
• Hydrophilic surface: 242.32

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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