ASINEX-ZINC04870505

MMsINC code: MMs00390485

• Type: Neutral
• Formula: C₂₄H₂₈N₂O₅
• SMILES: O(C)c1ccccc1C1N(CCN(C)C)C(=O)C(O)=C1C(=O)c1ccc(OC)cc1C
• InChI: InChI=1/C24H28N2O5/c1-15-14-16(30-4)10-11-17(15)22(27)20-21(18-8-6-7-9-19(18)31-5)26(13-12-25(2)3)24(29)23(20)28/h6-11,14,21,28H,12-13H2,1-5H3/t21-/m0/s1

Potential Energy
Epot(MMFF94)=125.277 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.497 g/mol
• logS: -4.33517
• SlogP: 3.24762
• Reactive groups: 1

Topological Properties

• Globularity: 0.183483
• Sterimol/B1: 2.61889
• Sterimol/B2: 3.62855
• Sterimol/B3: 7.05491
• Sterimol/B4: 7.50614
• Sterimol/L: 16.026

Surface and Volume Properties

• Accessible surface: 660.216
• Positive charged surface: 500.058
• Negative charged surface: 160.158
• Volume: 414.375
• Hydrophobic surface: 541.561
• Hydrophilic surface: 118.655

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1