AURORAFEINCHEMIE-ZINC03838432

MMsINC code: MMs00456618

• Type: Neutral
• Formula: C₂₃H₄₂N₄O₄
• SMILES: O=C(NC(CC(C)C)C(=O)N)C1N(CC(NC(=O)CC(C)(C)C)C1)C(=O)CC(C)(C)C
• InChI: InChI=1/C23H42N4O4/c1-14(2)9-16(20(24)30)26-21(31)17-10-15(25-18(28)11-22(3,4)5)13-27(17)19(29)12-23(6,7)8/h14-17H,9-13H2,1-8H3,(H2,24,30)(H,25,28)(H,26,31)/t15-,16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=135.894 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 438.613 g/mol
• logS: -5.70043
• SlogP: 1.9607
• Reactive groups: 0

Topological Properties

• Globularity: 0.0875464
• Sterimol/B1: 2.32847
• Sterimol/B2: 2.49727
• Sterimol/B3: 7.13308
• Sterimol/B4: 10.583
• Sterimol/L: 18.9686

Surface and Volume Properties

• Accessible surface: 780.309
• Positive charged surface: 569.454
• Negative charged surface: 210.855
• Volume: 450.25
• Hydrophobic surface: 494.083
• Hydrophilic surface: 286.226

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 0
• Oprea's lead like rule: 1