PUBCHEM-ZINC05488566

MMsINC code: MMs03283969

• Type: Neutral
• Formula: C₂₄H₂₈N₂O₃
• SMILES: O=C1C(C(=O)c2ccccc2)C(N(CCCN(CC)CC)C1=O)c1ccccc1
• InChI: InChI=1/C24H28N2O3/c1-3-25(4-2)16-11-17-26-21(18-12-7-5-8-13-18)20(23(28)24(26)29)22(27)19-14-9-6-10-15-19/h5-10,12-15,20-21H,3-4,11,16-17H2,1-2H3/t20-,21+/m1/s1

Potential Energy
Epot(MMFF94)=75.3651 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.499 g/mol
• logS: -4.51502
• SlogP: 3.4655
• Reactive groups: 0

Topological Properties

• Globularity: 0.111636
• Sterimol/B1: 2.32514
• Sterimol/B2: 4.06972
• Sterimol/B3: 5.05694
• Sterimol/B4: 10.2919
• Sterimol/L: 17.275

Surface and Volume Properties

• Accessible surface: 704.45
• Positive charged surface: 424.414
• Negative charged surface: 280.036
• Volume: 398.75
• Hydrophobic surface: 563.615
• Hydrophilic surface: 140.835

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• 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