ASINEX-ZINC01358368

MMsINC code: MMs00245170

• Type: Neutral
• Formula: C₂₁H₂₅N₄S+
• SMILES: S=C(Nc1cccc(C)c1C)N1CC(CCC1)c1[nH+]c2c([nH]1)cccc2
• InChI: InChI=1/C21H24N4S/c1-14-7-5-11-17(15(14)2)24-21(26)25-12-6-8-16(13-25)20-22-18-9-3-4-10-19(18)23-20/h3-5,7,9-11,16H,6,8,12-13H2,1-2H3,(H,22,23)(H,24,26)/p+1/t16-/m0/s1

Potential Energy
Epot(MMFF94)=57.9369 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 365.525 g/mol
• logS: -5.89361
• SlogP: 4.17524
• Reactive groups: 0

Topological Properties

• Globularity: 0.0659491
• Sterimol/B1: 3.4239
• Sterimol/B2: 4.1081
• Sterimol/B3: 5.07895
• Sterimol/B4: 5.49745
• Sterimol/L: 20.0788

Surface and Volume Properties

• Accessible surface: 652.991
• Positive charged surface: 417.729
• Negative charged surface: 235.262
• Volume: 368.875
• Hydrophobic surface: 533.281
• Hydrophilic surface: 119.71

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