PUBCHEM-ZINC06620820

MMsINC code: MMs03823602

• Type: Neutral
• Formula: C₂₅H₃₀N₂O₄
• SMILES: O(CCCC)c1cc(ccc1)C1N(CCN(C)C)C(=O)C(=O)C1C(=O)c1ccccc1
• InChI: InChI=1/C25H30N2O4/c1-4-5-16-31-20-13-9-12-19(17-20)22-21(23(28)18-10-7-6-8-11-18)24(29)25(30)27(22)15-14-26(2)3/h6-13,17,21-22H,4-5,14-16H2,1-3H3/t21-,22+/m1/s1

Potential Energy
Epot(MMFF94)=92.9133 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.525 g/mol
• logS: -4.75341
• SlogP: 3.4741
• Reactive groups: 0

Topological Properties

• Globularity: 0.138102
• Sterimol/B1: 3.30909
• Sterimol/B2: 6.23991
• Sterimol/B3: 6.69785
• Sterimol/B4: 9.80008
• Sterimol/L: 17.0652

Surface and Volume Properties

• Accessible surface: 758.641
• Positive charged surface: 506.877
• Negative charged surface: 251.765
• Volume: 425.25
• Hydrophobic surface: 632.612
• Hydrophilic surface: 126.029

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