AURORAFEINCHEMIE-ZINC04000239

MMsINC code: MMs00460504

• Type: Neutral
• Formula: C₂₆H₃₆N₂O₃
• SMILES: O1C2C(CC3C(C2)(CCCC23OC2)C)C(CN2CCN(CC2)c2cc(ccc2)C)C1=O
• InChI: InChI=1/C26H36N2O3/c1-18-5-3-6-19(13-18)28-11-9-27(10-12-28)16-21-20-14-23-25(2,15-22(20)31-24(21)29)7-4-8-26(23)17-30-26/h3,5-6,13,20-23H,4,7-12,14-17H2,1-2H3/t20-,21-,22-,23+,25-,26+/m1/s1

Potential Energy
Epot(MMFF94)=198.004 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.585 g/mol
• logS: -4.8021
• SlogP: 3.64402
• Reactive groups: 1

Topological Properties

• Globularity: 0.0548085
• Sterimol/B1: 3.38474
• Sterimol/B2: 4.27752
• Sterimol/B3: 4.45749
• Sterimol/B4: 5.79431
• Sterimol/L: 19.8703

Surface and Volume Properties

• Accessible surface: 679.623
• Positive charged surface: 472.858
• Negative charged surface: 206.764
• Volume: 425.5
• Hydrophobic surface: 596.098
• Hydrophilic surface: 83.525

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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