CHEMBLOCK-ZINC04171529

MMsINC code: MMs00544890

• Type: Neutral
• Formula: C₂₇H₃₀N₂O₂
• SMILES: OC=1CC(C\C(=N/CCc2c3cc(ccc3[nH]c2C)C)\C=1C(=O)CC)c1ccccc1
• InChI: InChI=1/C27H30N2O2/c1-4-25(30)27-24(15-20(16-26(27)31)19-8-6-5-7-9-19)28-13-12-21-18(3)29-23-11-10-17(2)14-22(21)23/h5-11,14,20,29,31H,4,12-13,15-16H2,1-3H3/b28-24+/t20-/m1/s1

Potential Energy
Epot(MMFF94)=97.8085 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.549 g/mol
• logS: -5.26982
• SlogP: 6.13701
• Reactive groups: 1

Topological Properties

• Globularity: 0.0600883
• Sterimol/B1: 2.04967
• Sterimol/B2: 3.66775
• Sterimol/B3: 3.92621
• Sterimol/B4: 12.7054
• Sterimol/L: 16.0854

Surface and Volume Properties

• Accessible surface: 727.039
• Positive charged surface: 460.96
• Negative charged surface: 261.681
• Volume: 425.625
• Hydrophobic surface: 611.311
• Hydrophilic surface: 115.728

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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