AURORAFEINCHEMIE-ZINC03999350

MMsINC code: MMs00460037

• Type: Neutral
• Formula: C₂₆H₄₀N₂O₃
• SMILES: O=C1CCC(\C=C\C(O)CCCCC)C1CCCCCCC(=O)NCc1ccncc1
• InChI: InChI=1/C26H40N2O3/c1-2-3-6-9-23(29)14-12-22-13-15-25(30)24(22)10-7-4-5-8-11-26(31)28-20-21-16-18-27-19-17-21/h12,14,16-19,22-24,29H,2-11,13,15,20H2,1H3,(H,28,31)/b14-12+/t22-,23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=46.1458 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: 0.0179617
• Sterimol/B1: 2.43113
• Sterimol/B2: 3.10372
• Sterimol/B3: 4.15141
• Sterimol/B4: 9.46081
• Sterimol/L: 28.1454

Surface and Volume Properties

• Accessible surface: 868.621
• Positive charged surface: 668.169
• Negative charged surface: 200.452
• Volume: 464.5
• Hydrophobic surface: 697.691
• Hydrophilic surface: 170.93

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