NCID-ZINC05492503

MMsINC code: MMs02465988

• Type: Neutral
• Formula: C₄₁H₅₀N₅+
• SMILES: [n+]1(ccccc1)C=1C2=NC(=Cc3[nH]c(C=C4N=C(C=c5[nH]c=1c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC)C(CC)=C2CC
• InChI: InChI=1/C41H50N5/c1-9-25-27(11-3)35-23-37-29(13-5)31(15-7)39(44-37)41(46-20-18-17-19-21-46)40-32(16-8)30(14-6)38(45-40)24-36-28(12-4)26(10-2)34(43-36)22-33(25)42-35/h17-24,42,45H,9-16H2,1-8H3/q+1/b33-22-,34-22-,35-23-,36-24-,37-23-,38-24-,41-39+,41-40+

Potential Energy
Epot(MMFF94)=224.23 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 612.886 g/mol
• logS: -9.83335
• SlogP: 7.67207
• Reactive groups: 0

Topological Properties

• Globularity: 0.0696742
• Sterimol/B1: 2.08669
• Sterimol/B2: 5.27533
• Sterimol/B3: 5.41786
• Sterimol/B4: 10.7878
• Sterimol/L: 18.3077

Surface and Volume Properties

• Accessible surface: 891.807
• Positive charged surface: 617.523
• Negative charged surface: 274.284
• Volume: 652.375
• Hydrophobic surface: 708.933
• Hydrophilic surface: 182.874

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0