CHEMBRIDGE-ZINC04809815

MMsINC code: MMs00788373

• Type: Neutral
• Formula: C₂₄H₂₄N₂O₄
• SMILES: OC(=O)C1C2CC(C=C2)C1C(=O)Nc1ccc(cc1)C(=O)N(CC)c1ccccc1
• InChI: InChI=1/C24H24N2O4/c1-2-26(19-6-4-3-5-7-19)23(28)15-10-12-18(13-11-15)25-22(27)20-16-8-9-17(14-16)21(20)24(29)30/h3-13,16-17,20-21H,2,14H2,1H3,(H,25,27)(H,29,30)/t16-,17+,20+,21+/m1/s1

Potential Energy
Epot(MMFF94)=182.54 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.466 g/mol
• logS: -4.11866
• SlogP: 3.8147
• Reactive groups: 0

Topological Properties

• Globularity: 0.0274394
• Sterimol/B1: 2.5414
• Sterimol/B2: 2.86545
• Sterimol/B3: 4.33279
• Sterimol/B4: 6.64955
• Sterimol/L: 20.5449

Surface and Volume Properties

• Accessible surface: 665.223
• Positive charged surface: 407.267
• Negative charged surface: 257.957
• Volume: 382
• Hydrophobic surface: 486.762
• Hydrophilic surface: 178.461

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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