IBS-ZINC02153129

MMsINC code: MMs01796279

• Type: Neutral
• Formula: C₂₆H₃₆N₂O₃
• SMILES: O1C2C(C(CN3CCN(CC3)c3ccccc3C)C1=O)C(O)C1(C(C2)=CCCC1C)C
• InChI: InChI=1/C26H36N2O3/c1-17-7-4-5-10-21(17)28-13-11-27(12-14-28)16-20-23-22(31-25(20)30)15-19-9-6-8-18(2)26(19,3)24(23)29/h4-5,7,9-10,18,20,22-24,29H,6,8,11-16H2,1-3H3/t18-,20+,22+,23-,24+,26+/m1/s1

Potential Energy
Epot(MMFF94)=203.256 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.585 g/mol
• logS: -3.78761
• SlogP: 3.40202
• Reactive groups: 0

Topological Properties

• Globularity: 0.0587098
• Sterimol/B1: 2.51831
• Sterimol/B2: 3.82436
• Sterimol/B3: 4.06378
• Sterimol/B4: 7.663
• Sterimol/L: 19.8114

Surface and Volume Properties

• Accessible surface: 674.216
• Positive charged surface: 476.613
• Negative charged surface: 197.602
• Volume: 427.875
• Hydrophobic surface: 545.426
• Hydrophilic surface: 128.79

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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