AURORAFEINCHEMIE-ZINC03999829

MMsINC code: MMs00460261

• Type: Neutral
• Formula: C₂₆H₃₆N₂O₃
• SMILES: O1C2C(C(CN3CCN(CC3)c3cc(ccc3)C)C1=O)C(O)C1(C(C2)=CCCC1C)C
• InChI: InChI=1/C26H36N2O3/c1-17-6-4-9-20(14-17)28-12-10-27(11-13-28)16-21-23-22(31-25(21)30)15-19-8-5-7-18(2)26(19,3)24(23)29/h4,6,8-9,14,18,21-24,29H,5,7,10-13,15-16H2,1-3H3/t18-,21+,22+,23+,24+,26+/m0/s1

Potential Energy
Epot(MMFF94)=190.82 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.585 g/mol
• logS: -4.10106
• SlogP: 3.40202
• Reactive groups: 0

Topological Properties

• Globularity: 0.0728675
• Sterimol/B1: 3.17187
• Sterimol/B2: 4.39382
• Sterimol/B3: 4.79738
• Sterimol/B4: 4.96724
• Sterimol/L: 20.1284

Surface and Volume Properties

• Accessible surface: 676.649
• Positive charged surface: 487.588
• Negative charged surface: 189.061
• Volume: 428
• Hydrophobic surface: 548.036
• Hydrophilic surface: 128.613

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