ASINEX-ZINC01350085

MMsINC code: MMs00242678

• Type: Neutral
• Formula: C₂₂H₂₇N₄S+
• SMILES: S=C(Nc1ccccc1C)N1CC(CCC1)c1[nH+]c2cc(C)c(cc2[nH]1)C
• InChI: InChI=1/C22H26N4S/c1-14-7-4-5-9-18(14)25-22(27)26-10-6-8-17(13-26)21-23-19-11-15(2)16(3)12-20(19)24-21/h4-5,7,9,11-12,17H,6,8,10,13H2,1-3H3,(H,23,24)(H,25,27)/p+1/t17-/m0/s1

Potential Energy
Epot(MMFF94)=55.3265 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.552 g/mol
• logS: -6.36753
• SlogP: 4.48366
• Reactive groups: 0

Topological Properties

• Globularity: 0.0593303
• Sterimol/B1: 3.46338
• Sterimol/B2: 3.73856
• Sterimol/B3: 5.24217
• Sterimol/B4: 6.23413
• Sterimol/L: 19.3416

Surface and Volume Properties

• Accessible surface: 677.031
• Positive charged surface: 431.381
• Negative charged surface: 245.65
• Volume: 386.375
• Hydrophobic surface: 545.34
• Hydrophilic surface: 131.691

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 2
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1