CHEMBLOCK-ZINC04171491

MMsINC code: MMs00544865

• Type: Neutral
• Formula: C₂₈H₃₂N₂O₂
• SMILES: OC=1CC(C\C(=N/CCc2c3c([nH]c2C)cccc3)\C=1C(=O)CCCC)c1ccccc1
• InChI: InChI=1/C28H32N2O2/c1-3-4-14-26(31)28-25(17-21(18-27(28)32)20-10-6-5-7-11-20)29-16-15-22-19(2)30-24-13-9-8-12-23(22)24/h5-13,21,30,32H,3-4,14-18H2,1-2H3/b29-25+/t21-/m1/s1

Potential Energy
Epot(MMFF94)=95.165 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 428.576 g/mol
• logS: -5.82634
• SlogP: 6.60879
• Reactive groups: 1

Topological Properties

• Globularity: 0.0711066
• Sterimol/B1: 3.92471
• Sterimol/B2: 3.95816
• Sterimol/B3: 6.4729
• Sterimol/B4: 9.72695
• Sterimol/L: 16.1916

Surface and Volume Properties

• Accessible surface: 756.975
• Positive charged surface: 488.971
• Negative charged surface: 263.606
• Volume: 445.625
• Hydrophobic surface: 639.878
• Hydrophilic surface: 117.097

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