ASINEX-ZINC01350105

MMsINC code: MMs00242686

• Type: Neutral
• Formula: C₂₃H₂₉N₄S+
• SMILES: S=C(Nc1cccc(C)c1C)N1CC(CCC1)c1[nH+]c2cc(C)c(cc2[nH]1)C
• InChI: InChI=1/C23H28N4S/c1-14-7-5-9-19(17(14)4)26-23(28)27-10-6-8-18(13-27)22-24-20-11-15(2)16(3)12-21(20)25-22/h5,7,9,11-12,18H,6,8,10,13H2,1-4H3,(H,24,25)(H,26,28)/p+1/t18-/m0/s1

Potential Energy
Epot(MMFF94)=63.3118 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.579 g/mol
• logS: -6.84145
• SlogP: 4.79208
• Reactive groups: 0

Topological Properties

• Globularity: 0.0591811
• Sterimol/B1: 2.76902
• Sterimol/B2: 4.41397
• Sterimol/B3: 5.24329
• Sterimol/B4: 5.3868
• Sterimol/L: 21.1347

Surface and Volume Properties

• Accessible surface: 706.16
• Positive charged surface: 459.543
• Negative charged surface: 246.617
• Volume: 403.75
• Hydrophobic surface: 588.039
• Hydrophilic surface: 118.121

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