NCID-ZINC06003839

MMsINC code: MMs02515122

• Type: Neutral
• Formula: C₄₀H₅₄N₄
• SMILES: [nH]1c=2ccc1=C(C1=N\C(\C=C1)=C(\c1[nH]c(cc1)\C(=C/1\N=C(C=C\1)C=2CCCCC)\CCCCC)/CCCCC)CCCCC
• InChI: InChI=1/C40H54N4/c1-5-9-13-17-29-33-21-23-35(41-33)30(18-14-10-6-2)37-25-27-39(43-37)32(20-16-12-8-4)40-28-26-38(44-40)31(19-15-11-7-3)36-24-22-34(29)42-36/h21-28,41,44H,5-20H2,1-4H3/b33-29-,34-29-,35-30-,36-31-,37-30-,38-31-,39-32-,40-32-

Potential Energy
Epot(MMFF94)=112.102 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 590.9 g/mol
• logS: -12.8419
• SlogP: 10.123
• Reactive groups: 0

Topological Properties

• Globularity: 0.0479951
• Sterimol/B1: 2.64215
• Sterimol/B2: 2.84476
• Sterimol/B3: 4.61113
• Sterimol/B4: 15.0219
• Sterimol/L: 18.5405

Surface and Volume Properties

• Accessible surface: 1028.32
• Positive charged surface: 703.419
• Negative charged surface: 324.904
• Volume: 648.875
• Hydrophobic surface: 910.62
• Hydrophilic surface: 117.7

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• 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