CHEMBLOCK-ZINC04171666

MMsINC code: MMs00545010

• Type: Neutral
• Formula: C₂₇H₃₀N₂O₂
• SMILES: OC=1CC(C\C(=N/CCc2c3c([nH]c2C)cccc3)\C=1C(=O)CCC)c1ccccc1
• InChI: InChI=1/C27H30N2O2/c1-3-9-25(30)27-24(16-20(17-26(27)31)19-10-5-4-6-11-19)28-15-14-21-18(2)29-23-13-8-7-12-22(21)23/h4-8,10-13,20,29,31H,3,9,14-17H2,1-2H3/b28-24+/t20-/m1/s1

Potential Energy
Epot(MMFF94)=95.0312 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.549 g/mol
• logS: -5.31112
• SlogP: 6.21869
• Reactive groups: 1

Topological Properties

• Globularity: 0.0787607
• Sterimol/B1: 2.49605
• Sterimol/B2: 3.29726
• Sterimol/B3: 4.53491
• Sterimol/B4: 14.2897
• Sterimol/L: 16.1791

Surface and Volume Properties

• Accessible surface: 730.201
• Positive charged surface: 462.284
• Negative charged surface: 263.557
• Volume: 429.875
• Hydrophobic surface: 612.955
• Hydrophilic surface: 117.246

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