IBS-ZINC02587106

MMsINC code: MMs01869552

• Type: Neutral
• Formula: C₂₄H₂₈N₂O₄
• SMILES: O(CCC)c1ccc(cc1)C1N(CCN(C)C)C(=O)C(=O)C1C(=O)c1ccccc1
• InChI: InChI=1/C24H28N2O4/c1-4-16-30-19-12-10-17(11-13-19)21-20(22(27)18-8-6-5-7-9-18)23(28)24(29)26(21)15-14-25(2)3/h5-13,20-21H,4,14-16H2,1-3H3/t20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=93.5248 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.498 g/mol
• logS: -4.23819
• SlogP: 3.084
• Reactive groups: 0

Topological Properties

• Globularity: 0.110627
• Sterimol/B1: 4.29298
• Sterimol/B2: 4.98536
• Sterimol/B3: 5.29319
• Sterimol/B4: 10.5587
• Sterimol/L: 17.6791

Surface and Volume Properties

• Accessible surface: 726.193
• Positive charged surface: 483.697
• Negative charged surface: 242.496
• Volume: 407
• Hydrophobic surface: 599.166
• Hydrophilic surface: 127.027

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