CHEMDIV-ZINC05050510

MMsINC code: MMs00983356

• Type: Neutral
• Formula: C₂₄H₂₆N₂O₂S
• SMILES: s1c-2c(cc1C(=O)NCCCN(Cc1ccccc1)CC)COc1c-2cccc1
• InChI: InChI=1/C24H26N2O2S/c1-2-26(16-18-9-4-3-5-10-18)14-8-13-25-24(27)22-15-19-17-28-21-12-7-6-11-20(21)23(19)29-22/h3-7,9-12,15H,2,8,13-14,16-17H2,1H3,(H,25,27)

Potential Energy
Epot(MMFF94)=82.7069 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.55 g/mol
• logS: -6.10041
• SlogP: 5.4823
• Reactive groups: 0

Topological Properties

• Globularity: 0.0650633
• Sterimol/B1: 2.37562
• Sterimol/B2: 3.1288
• Sterimol/B3: 5.95905
• Sterimol/B4: 8.51977
• Sterimol/L: 19.7335

Surface and Volume Properties

• Accessible surface: 719.441
• Positive charged surface: 446.002
• Negative charged surface: 273.438
• Volume: 402
• Hydrophobic surface: 621.833
• Hydrophilic surface: 97.608

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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