CHEMBRIDGE-ZINC04756268

MMsINC code: MMs00785633

• Type: Neutral
• Formula: C₂₄H₂₈N₂O₄
• SMILES: O(C)c1ccc(cc1)C(=O)C1C(N(CCCN(C)C)C(=O)C1=O)c1ccc(cc1)C
• InChI: InChI=1/C24H28N2O4/c1-16-6-8-17(9-7-16)21-20(22(27)18-10-12-19(30-4)13-11-18)23(28)24(29)26(21)15-5-14-25(2)3/h6-13,20-21H,5,14-15H2,1-4H3/t20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=91.3537 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.498 g/mol
• logS: -4.3849
• SlogP: 3.00232
• Reactive groups: 0

Topological Properties

• Globularity: 0.0828274
• Sterimol/B1: 1.969
• Sterimol/B2: 3.46591
• Sterimol/B3: 5.12252
• Sterimol/B4: 11.3381
• Sterimol/L: 19.5385

Surface and Volume Properties

• Accessible surface: 718.812
• Positive charged surface: 489.977
• Negative charged surface: 228.835
• Volume: 404.75
• Hydrophobic surface: 611.198
• Hydrophilic surface: 107.614

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