ASINEX-ZINC04858933

MMsINC code: MMs00386284

• Type: Neutral
• Formula: C₂₂H₂₇N₄S+
• SMILES: S=C(Nc1ccccc1CC)N1CC(CCC1)c1[nH+]c2cc(ccc2[nH]1)C
• InChI: InChI=1/C22H26N4S/c1-3-16-7-4-5-9-18(16)25-22(27)26-12-6-8-17(14-26)21-23-19-11-10-15(2)13-20(19)24-21/h4-5,7,9-11,13,17H,3,6,8,12,14H2,1-2H3,(H,23,24)(H,25,27)/p+1/t17-/m0/s1

Potential Energy
Epot(MMFF94)=51.7929 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.552 g/mol
• logS: -6.40883
• SlogP: 4.42919
• Reactive groups: 0

Topological Properties

• Globularity: 0.0648888
• Sterimol/B1: 2.76296
• Sterimol/B2: 4.13441
• Sterimol/B3: 4.97116
• Sterimol/B4: 7.04419
• Sterimol/L: 19.1979

Surface and Volume Properties

• Accessible surface: 669.202
• Positive charged surface: 425.058
• Negative charged surface: 244.143
• Volume: 386.75
• Hydrophobic surface: 525.076
• Hydrophilic surface: 144.126

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