NCID-ZINC05580912

MMsINC code: MMs02477912

• Type: Neutral
• Formula: C₂₃H₂₅N₃O₆
• SMILES: OC(=O)C(NC(=O)/C(/NC(=O)c1ccccc1)=C\c1ccc(N(C)C)cc1)CCC(O)=O
• InChI: InChI=1/C23H25N3O6/c1-26(2)17-10-8-15(9-11-17)14-19(25-21(29)16-6-4-3-5-7-16)22(30)24-18(23(31)32)12-13-20(27)28/h3-11,14,18H,12-13H2,1-2H3,(H,24,30)(H,25,29)(H,27,28)(H,31,32)/b19-14+/t18-/m1/s1

Potential Energy
Epot(MMFF94)=130.158 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 439.468 g/mol
• logS: -4.04563
• SlogP: 1.9577
• Reactive groups: 0

Topological Properties

• Globularity: 0.0667388
• Sterimol/B1: 2.27841
• Sterimol/B2: 3.74592
• Sterimol/B3: 5.59974
• Sterimol/B4: 7.25089
• Sterimol/L: 18.8174

Surface and Volume Properties

• Accessible surface: 675.019
• Positive charged surface: 448.504
• Negative charged surface: 226.516
• Volume: 409.625
• Hydrophobic surface: 469.252
• Hydrophilic surface: 205.767

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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