PUBCHEM-ZINC06382262

MMsINC code: MMs03696923

• Type: Neutral
• Formula: C₂₄H₂₈N₂O₄
• SMILES: OC1=C(C(=O)c2cc(ccc2C)C)C(N(CCCN(C)C)C1=O)c1ccc(O)cc1
• InChI: InChI=1/C24H28N2O4/c1-15-6-7-16(2)19(14-15)22(28)20-21(17-8-10-18(27)11-9-17)26(24(30)23(20)29)13-5-12-25(3)4/h6-11,14,21,27,29H,5,12-13H2,1-4H3/t21-/m0/s1

Potential Energy
Epot(MMFF94)=88.5383 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.498 g/mol
• logS: -4.54815
• SlogP: 3.63454
• Reactive groups: 1

Topological Properties

• Globularity: 0.257218
• Sterimol/B1: 3.18847
• Sterimol/B2: 5.90776
• Sterimol/B3: 6.22009
• Sterimol/B4: 7.60736
• Sterimol/L: 16.5609

Surface and Volume Properties

• Accessible surface: 668.217
• Positive charged surface: 465.482
• Negative charged surface: 202.734
• Volume: 403.5
• Hydrophobic surface: 509.645
• Hydrophilic surface: 158.572

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1