ASINEX-ZINC04858911

MMsINC code: MMs00386248

• Type: Neutral
• Formula: C₂₂H₂₇N₄S+
• SMILES: S=C(Nc1cc(ccc1)C)N1CC(CCC1)c1[nH+]c2cc(C)c(cc2[nH]1)C
• InChI: InChI=1/C22H26N4S/c1-14-6-4-8-18(10-14)23-22(27)26-9-5-7-17(13-26)21-24-19-11-15(2)16(3)12-20(19)25-21/h4,6,8,10-12,17H,5,7,9,13H2,1-3H3,(H,23,27)(H,24,25)/p+1/t17-/m0/s1

Potential Energy
Epot(MMFF94)=55.6754 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.552 g/mol
• logS: -6.68098
• SlogP: 4.48366
• Reactive groups: 0

Topological Properties

• Globularity: 0.0342484
• Sterimol/B1: 2.23165
• Sterimol/B2: 2.88518
• Sterimol/B3: 4.30641
• Sterimol/B4: 7.6009
• Sterimol/L: 20.4807

Surface and Volume Properties

• Accessible surface: 688.52
• Positive charged surface: 450.264
• Negative charged surface: 238.256
• Volume: 387.5
• Hydrophobic surface: 566.737
• Hydrophilic surface: 121.783

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