AURORAFEINCHEMIE-ZINC03999715

MMsINC code: MMs00460198

• Type: Neutral
• Formula: C₂₆H₄₀N₂O₃
• SMILES: O=C1CCC(\C=C\C(O)CCCCC)C1CCCCCCC(=O)NCc1cccnc1
• InChI: InChI=1/C26H40N2O3/c1-2-3-6-11-23(29)16-14-22-15-17-25(30)24(22)12-7-4-5-8-13-26(31)28-20-21-10-9-18-27-19-21/h9-10,14,16,18-19,22-24,29H,2-8,11-13,15,17,20H2,1H3,(H,28,31)/b16-14+/t22-,23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=46.2095 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 428.617 g/mol
• logS: -4.55875
• SlogP: 5.3975
• Reactive groups: 0

Topological Properties

• Globularity: 0.0185291
• Sterimol/B1: 2.42872
• Sterimol/B2: 3.14933
• Sterimol/B3: 4.15857
• Sterimol/B4: 9.51648
• Sterimol/L: 28.6188

Surface and Volume Properties

• Accessible surface: 856.849
• Positive charged surface: 652.086
• Negative charged surface: 204.762
• Volume: 461
• Hydrophobic surface: 682.434
• Hydrophilic surface: 174.415

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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