IBS-ZINC04817728

MMsINC code: MMs01898551

• Type: Neutral
• Formula: C₂₆H₃₀N₂O₃
• SMILES: O=C1C(C(=O)\C=C\c2ccccc2)C(N(CCN(CC)CC)C1=O)c1ccc(cc1)C
• InChI: InChI=1/C26H30N2O3/c1-4-27(5-2)17-18-28-24(21-14-11-19(3)12-15-21)23(25(30)26(28)31)22(29)16-13-20-9-7-6-8-10-20/h6-16,23-24H,4-5,17-18H2,1-3H3/b16-13+/t23-,24-/m1/s1

Potential Energy
Epot(MMFF94)=101.615 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 418.537 g/mol
• logS: -5.29299
• SlogP: 3.78342
• Reactive groups: 1

Topological Properties

• Globularity: 0.054666
• Sterimol/B1: 2.91935
• Sterimol/B2: 4.71522
• Sterimol/B3: 5.64712
• Sterimol/B4: 6.4345
• Sterimol/L: 19.877

Surface and Volume Properties

• Accessible surface: 723.414
• Positive charged surface: 437.043
• Negative charged surface: 286.372
• Volume: 427.875
• Hydrophobic surface: 584.834
• Hydrophilic surface: 138.58

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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