ASINEX-ZINC00778976

MMsINC code: MMs00158844

• Type: Neutral
• Formula: C₂₃H₂₆N₂O₄
• SMILES: O=C1C(C(=O)c2ccc(cc2)C)C(N(CC(O)C)C1=O)c1ccc(N(C)C)cc1
• InChI: InChI=1/C23H26N2O4/c1-14-5-7-17(8-6-14)21(27)19-20(16-9-11-18(12-10-16)24(3)4)25(13-15(2)26)23(29)22(19)28/h5-12,15,19-20,26H,13H2,1-4H3/t15-,19+,20-/m1/s1

Potential Energy
Epot(MMFF94)=112.876 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.471 g/mol
• logS: -4.28694
• SlogP: 2.48882
• Reactive groups: 0

Topological Properties

• Globularity: 0.122659
• Sterimol/B1: 3.70246
• Sterimol/B2: 4.22675
• Sterimol/B3: 4.95565
• Sterimol/B4: 8.45432
• Sterimol/L: 15.8937

Surface and Volume Properties

• Accessible surface: 681.795
• Positive charged surface: 436.452
• Negative charged surface: 245.344
• Volume: 387.75
• Hydrophobic surface: 536.102
• Hydrophilic surface: 145.693

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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