CHEMBRIDGE-ZINC04820196

MMsINC code: MMs00792438

• Type: Neutral
• Formula: C₂₄H₂₈N₂O₄
• SMILES: O(CC)c1ccc(cc1)C1N(CCN(C)C)C(=O)C(=O)C1C(=O)c1ccc(cc1)C
• InChI: InChI=1/C24H28N2O4/c1-5-30-19-12-10-17(11-13-19)21-20(22(27)18-8-6-16(2)7-9-18)23(28)24(29)26(21)15-14-25(3)4/h6-13,20-21H,5,14-15H2,1-4H3/t20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=96.2996 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.498 g/mol
• logS: -4.51034
• SlogP: 3.00232
• Reactive groups: 0

Topological Properties

• Globularity: 0.100081
• Sterimol/B1: 2.11241
• Sterimol/B2: 3.99807
• Sterimol/B3: 5.04206
• Sterimol/B4: 13.4501
• Sterimol/L: 16.8574

Surface and Volume Properties

• Accessible surface: 724.965
• Positive charged surface: 478.5
• Negative charged surface: 246.465
• Volume: 408.875
• Hydrophobic surface: 596.489
• Hydrophilic surface: 128.476

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