ASINEX-ZINC04967252

MMsINC code: MMs00416088

• Type: Neutral
• Formula: C₂₃H₂₉N₄S+
• SMILES: S=C(NCCc1ccccc1)N1CC(CCC1)c1[nH+]c2cc(C)c(cc2[nH]1)C
• InChI: InChI=1/C23H28N4S/c1-16-13-20-21(14-17(16)2)26-22(25-20)19-9-6-12-27(15-19)23(28)24-11-10-18-7-4-3-5-8-18/h3-5,7-8,13-14,19H,6,9-12,15H2,1-2H3,(H,24,28)(H,25,26)/p+1/t19-/m0/s1

Potential Energy
Epot(MMFF94)=46.521 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.579 g/mol
• logS: -6.21257
• SlogP: 3.89541
• Reactive groups: 0

Topological Properties

• Globularity: 0.0309645
• Sterimol/B1: 2.87856
• Sterimol/B2: 4.65062
• Sterimol/B3: 4.94015
• Sterimol/B4: 5.3911
• Sterimol/L: 22.5511

Surface and Volume Properties

• Accessible surface: 728.743
• Positive charged surface: 481.845
• Negative charged surface: 246.898
• Volume: 404.875
• Hydrophobic surface: 604.164
• Hydrophilic surface: 124.579

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