ASINEX-ZINC04611611

MMsINC code: MMs00356119

• Type: Neutral
• Formula: C₂₄H₃₀N₂O₅
• SMILES: O(Cc1ccccc1)C(=O)NC(C(CC)C)C(=O)NC(Cc1ccccc1)C(OC)=O
• InChI: InChI=1/C24H30N2O5/c1-4-17(2)21(26-24(29)31-16-19-13-9-6-10-14-19)22(27)25-20(23(28)30-3)15-18-11-7-5-8-12-18/h5-14,17,20-21H,4,15-16H2,1-3H3,(H,25,27)(H,26,29)/t17-,20+,21+/m1/s1

Potential Energy
Epot(MMFF94)=89.6886 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.513 g/mol
• logS: -5.26391
• SlogP: 3.49437
• Reactive groups: 0

Topological Properties

• Globularity: 0.161993
• Sterimol/B1: 2.22074
• Sterimol/B2: 4.27017
• Sterimol/B3: 8.45285
• Sterimol/B4: 8.48674
• Sterimol/L: 17.9926

Surface and Volume Properties

• Accessible surface: 755.679
• Positive charged surface: 487.94
• Negative charged surface: 267.74
• Volume: 423.125
• Hydrophobic surface: 629.793
• Hydrophilic surface: 125.886

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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