ASINEX-ZINC04858922

MMsINC code: MMs00386269

• Type: Neutral
• Formula: C₂₂H₂₆N₄OS
• SMILES: S=C(Nc1ccccc1OC)N1CC(CCC1)c1[nH]c2cc(C)c(cc2n1)C
• InChI: InChI=1/C22H26N4OS/c1-14-11-18-19(12-15(14)2)24-21(23-18)16-7-6-10-26(13-16)22(28)25-17-8-4-5-9-20(17)27-3/h4-5,8-9,11-12,16H,6-7,10,13H2,1-3H3,(H,23,24)(H,25,28)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=105.982 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.543 g/mol
• logS: -6.28183
• SlogP: 4.76474
• Reactive groups: 0

Topological Properties

• Globularity: 0.0359512
• Sterimol/B1: 3.29018
• Sterimol/B2: 3.96713
• Sterimol/B3: 5.34994
• Sterimol/B4: 5.88338
• Sterimol/L: 19.9638

Surface and Volume Properties

• Accessible surface: 681.661
• Positive charged surface: 442.55
• Negative charged surface: 239.111
• Volume: 386.25
• Hydrophobic surface: 564.838
• Hydrophilic surface: 116.823

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 1