ASINEX-ZINC04858948

MMsINC code: MMs00386302

• Type: Neutral
• Formula: C₂₁H₂₅N₄S+
• SMILES: S=C(Nc1ccccc1C)N1CC(CCC1)c1[nH+]c2cc(ccc2[nH]1)C
• InChI: InChI=1/C21H24N4S/c1-14-9-10-18-19(12-14)23-20(22-18)16-7-5-11-25(13-16)21(26)24-17-8-4-3-6-15(17)2/h3-4,6,8-10,12,16H,5,7,11,13H2,1-2H3,(H,22,23)(H,24,26)/p+1/t16-/m0/s1

Potential Energy
Epot(MMFF94)=51.8897 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: 0.0668446
• Sterimol/B1: 2.60416
• Sterimol/B2: 4.62705
• Sterimol/B3: 5.22432
• Sterimol/B4: 5.93317
• Sterimol/L: 19.2852

Surface and Volume Properties

• Accessible surface: 656.084
• Positive charged surface: 416.054
• Negative charged surface: 240.03
• Volume: 370.25
• Hydrophobic surface: 526.68
• Hydrophilic surface: 129.404

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