NCID-ZINC05208905

MMsINC code: MMs02449373

• Type: Neutral
• Formula: C₃₂H₄₁N₅O₅
• SMILES: O1C2C(N(CC2)C(=O)C(NC(=O)C(N(C)C)C)C(C)C)C(=O)NC(Cc2ccccc2)C(=O)N\C=C/c2ccc1cc2
• InChI: InChI=1/C32H41N5O5/c1-20(2)27(35-29(38)21(3)36(4)5)32(41)37-18-16-26-28(37)31(40)34-25(19-23-9-7-6-8-10-23)30(39)33-17-15-22-11-13-24(42-26)14-12-22/h6-15,17,20-21,25-28H,16,18-19H2,1-5H3,(H,33,39)(H,34,40)(H,35,38)/b17-15-/t21-,25-,26+,27-,28-/m1/s1

Potential Energy
Epot(MMFF94)=377.466 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 575.71 g/mol
• logS: -5.55035
• SlogP: 1.95377
• Reactive groups: 0

Topological Properties

• Globularity: 0.115353
• Sterimol/B1: 2.67266
• Sterimol/B2: 3.7675
• Sterimol/B3: 6.49713
• Sterimol/B4: 8.14731
• Sterimol/L: 19.7892

Surface and Volume Properties

• Accessible surface: 760.974
• Positive charged surface: 550.11
• Negative charged surface: 210.864
• Volume: 553.375
• Hydrophobic surface: 658.489
• Hydrophilic surface: 102.485

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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