NCID-ZINC05339299

MMsINC code: MMs02452369

• Type: Neutral
• Formula: C₃₃H₄₉N₅O₆
• SMILES: O1C2C(N(CC2)C(=O)C(NC(=O)C(N(C)C)C(CC)C)C(CC)C)C(=O)N2C(CCC2)C(=O)N\C=C/c2cc1ccc2OC
• InChI: InChI=1/C33H49N5O6/c1-8-20(3)27(35-31(40)28(36(5)6)21(4)9-2)32(41)38-18-15-26-29(38)33(42)37-17-10-11-24(37)30(39)34-16-14-22-19-23(44-26)12-13-25(22)43-7/h12-14,16,19-21,24,26-29H,8-11,15,17-18H2,1-7H3,(H,34,39)(H,35,40)/b16-14-/t20-,21+,24-,26-,27-,28-,29-/m1/s1

Potential Energy
Epot(MMFF94)=270.238 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 611.784 g/mol
• logS: -5.65173
• SlogP: 2.6422
• Reactive groups: 0

Topological Properties

• Globularity: 0.0820344
• Sterimol/B1: 2.5152
• Sterimol/B2: 4.45687
• Sterimol/B3: 7.15864
• Sterimol/B4: 7.51422
• Sterimol/L: 22.2476

Surface and Volume Properties

• Accessible surface: 877.158
• Positive charged surface: 662.464
• Negative charged surface: 214.694
• Volume: 596.375
• Hydrophobic surface: 749.186
• Hydrophilic surface: 127.972

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0