PUBCHEM-ZINC04858943

MMsINC code: MMs03179449

• Type: Neutral
• Formula: C₂₂H₂₆N₄OS
• SMILES: S=C(Nc1ccccc1OCC)N1CC(CCC1)c1[nH]c2c(n1)cc(cc2)C
• InChI: InChI=1/C22H26N4OS/c1-3-27-20-9-5-4-8-18(20)25-22(28)26-12-6-7-16(14-26)21-23-17-11-10-15(2)13-19(17)24-21/h4-5,8-11,13,16H,3,6-7,12,14H2,1-2H3,(H,23,24)(H,25,28)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=121.232 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.543 g/mol
• logS: -6.13512
• SlogP: 4.84642
• Reactive groups: 0

Topological Properties

• Globularity: 0.0544314
• Sterimol/B1: 2.0318
• Sterimol/B2: 3.15472
• Sterimol/B3: 5.44018
• Sterimol/B4: 8.30166
• Sterimol/L: 20.3217

Surface and Volume Properties

• Accessible surface: 694.477
• Positive charged surface: 452.549
• Negative charged surface: 241.928
• Volume: 384.25
• Hydrophobic surface: 576.7
• Hydrophilic surface: 117.777

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