PUBCHEM-ZINC05028229

MMsINC code: MMs03190548

• Type: Neutral
• Formula: C₂₅H₂₈N₂O₄
• SMILES: o1cccc1C1C2=C(N=C(C)C1C(OCC)=O)CC(CC2=O)c1ccc(N(C)C)cc1
• InChI: InChI=1/C25H28N2O4/c1-5-30-25(29)22-15(2)26-19-13-17(16-8-10-18(11-9-16)27(3)4)14-20(28)23(19)24(22)21-7-6-12-31-21/h6-12,17,22,24H,5,13-14H2,1-4H3/t17-,22+,24-/m0/s1

Potential Energy
Epot(MMFF94)=77.939 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.509 g/mol
• logS: -4.57655
• SlogP: 4.4838
• Reactive groups: 1

Topological Properties

• Globularity: 0.0834366
• Sterimol/B1: 2.45511
• Sterimol/B2: 4.68165
• Sterimol/B3: 4.79902
• Sterimol/B4: 11.6372
• Sterimol/L: 18.0167

Surface and Volume Properties

• Accessible surface: 722.81
• Positive charged surface: 500.907
• Negative charged surface: 221.903
• Volume: 414.125
• Hydrophobic surface: 636.984
• Hydrophilic surface: 85.826

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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