ASINEX-ZINC01358305

MMsINC code: MMs00245137

• Type: Neutral
• Formula: C₂₁H₂₅N₄S+
• SMILES: S=C(Nc1ccc(cc1C)C)N1CC(CCC1)c1[nH+]c2c([nH]1)cccc2
• InChI: InChI=1/C21H24N4S/c1-14-9-10-17(15(2)12-14)24-21(26)25-11-5-6-16(13-25)20-22-18-7-3-4-8-19(18)23-20/h3-4,7-10,12,16H,5-6,11,13H2,1-2H3,(H,22,23)(H,24,26)/p+1/t16-/m1/s1

Potential Energy
Epot(MMFF94)=54.9011 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: 0.045145
• Sterimol/B1: 3.16286
• Sterimol/B2: 3.5092
• Sterimol/B3: 4.42565
• Sterimol/B4: 6.02173
• Sterimol/L: 20.4188

Surface and Volume Properties

• Accessible surface: 656.193
• Positive charged surface: 422.141
• Negative charged surface: 234.052
• Volume: 369.875
• Hydrophobic surface: 544.325
• Hydrophilic surface: 111.868

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