IBS-ZINC02592183

MMsINC code: MMs01869676

• Type: Neutral
• Formula: C₂₄H₂₈N₂O₄
• SMILES: O(CCC)c1cc(ccc1)C1N(CCN(C)C)C(=O)C(=O)C1C(=O)c1ccccc1
• InChI: InChI=1/C24H28N2O4/c1-4-15-30-19-12-8-11-18(16-19)21-20(22(27)17-9-6-5-7-10-17)23(28)24(29)26(21)14-13-25(2)3/h5-12,16,20-21H,4,13-15H2,1-3H3/t20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=93.4045 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: 0.171734
• Sterimol/B1: 3.42971
• Sterimol/B2: 5.71663
• Sterimol/B3: 7.26041
• Sterimol/B4: 9.22369
• Sterimol/L: 15.1162

Surface and Volume Properties

• Accessible surface: 723.82
• Positive charged surface: 478.812
• Negative charged surface: 245.007
• Volume: 407.75
• Hydrophobic surface: 597.209
• Hydrophilic surface: 126.611

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