ENAMINE-ZINC06510554

MMsINC code: MMs01667065

• Type: Neutral
• Formula: C₂₀H₂₆N₅S+
• SMILES: s1c2nc(nc(NCC3[NH+](CCC3)CC)c2c(C)c1C)-c1cccnc1
• InChI: InChI=1/C20H25N5S/c1-4-25-10-6-8-16(25)12-22-19-17-13(2)14(3)26-20(17)24-18(23-19)15-7-5-9-21-11-15/h5,7,9,11,16H,4,6,8,10,12H2,1-3H3,(H,22,23,24)/p+1/t16-/m1/s1

Potential Energy
Epot(MMFF94)=43.1571 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.529 g/mol
• logS: -5.31486
• SlogP: 2.84924
• Reactive groups: 0

Topological Properties

• Globularity: 0.176022
• Sterimol/B1: 2.4925
• Sterimol/B2: 5.37784
• Sterimol/B3: 6.28175
• Sterimol/B4: 6.90239
• Sterimol/L: 14.2205

Surface and Volume Properties

• Accessible surface: 597.319
• Positive charged surface: 412.22
• Negative charged surface: 179.464
• Volume: 368.75
• Hydrophobic surface: 517.504
• Hydrophilic surface: 79.815

Pharmacophoric Properties

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