IBS-ZINC05141851

MMsINC code: MMs01924138

• Type: Neutral
• Formula: C₂₄H₂₈N₂O₄
• SMILES: O(C(C)C)c1ccc(cc1)C(=O)C1C(N(CCN(C)C)C(=O)C1=O)c1ccccc1
• InChI: InChI=1/C24H28N2O4/c1-16(2)30-19-12-10-18(11-13-19)22(27)20-21(17-8-6-5-7-9-17)26(15-14-25(3)4)24(29)23(20)28/h5-13,16,20-21H,14-15H2,1-4H3/t20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=102.904 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.498 g/mol
• logS: -4.36363
• SlogP: 3.0824
• Reactive groups: 0

Topological Properties

• Globularity: 0.0746606
• Sterimol/B1: 3.23514
• Sterimol/B2: 5.09788
• Sterimol/B3: 5.55161
• Sterimol/B4: 6.64859
• Sterimol/L: 19.4114

Surface and Volume Properties

• Accessible surface: 719.643
• Positive charged surface: 467.292
• Negative charged surface: 252.351
• Volume: 409.75
• Hydrophobic surface: 574.927
• Hydrophilic surface: 144.716

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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