CHEMBLOCK-ZINC04171660

MMsINC code: MMs00544993

• Type: Neutral
• Formula: C₂₆H₂₈N₂O₃
• SMILES: O(C)c1cc2c([nH]c(C)c2CC\N=C\2/CC(CC(O)=C/2C(=O)C)c2ccccc2)cc1
• InChI: InChI=1/C26H28N2O3/c1-16-21(22-15-20(31-3)9-10-23(22)28-16)11-12-27-24-13-19(18-7-5-4-6-8-18)14-25(30)26(24)17(2)29/h4-10,15,19,28,30H,11-14H2,1-3H3/b27-24+/t19-/m1/s1

Potential Energy
Epot(MMFF94)=106.768 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.521 g/mol
• logS: -4.64451
• SlogP: 5.44709
• Reactive groups: 1

Topological Properties

• Globularity: 0.052202
• Sterimol/B1: 2.71508
• Sterimol/B2: 3.46855
• Sterimol/B3: 4.90741
• Sterimol/B4: 9.9874
• Sterimol/L: 17.0973

Surface and Volume Properties

• Accessible surface: 716.002
• Positive charged surface: 464.88
• Negative charged surface: 246.205
• Volume: 418.875
• Hydrophobic surface: 600.972
• Hydrophilic surface: 115.03

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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: 1
• Oprea's lead like rule: 1