NCID-ZINC05082396

MMsINC code: MMs02438040

• Type: Neutral
• Formula: C₃₇H₅₄N₂
• SMILES: n1n(c2c(CC3(C(CCC4=C3CCC3(C)C4(CCC3C(CCCC(C)C)C)C)C2(C)C)C)c1)-c1ccccc1
• InChI: InChI=1/C37H54N2/c1-25(2)13-12-14-26(3)29-19-21-37(8)31-17-18-32-34(4,5)33-27(24-38-39(33)28-15-10-9-11-16-28)23-35(32,6)30(31)20-22-36(29,37)7/h9-11,15-16,24-26,29,32H,12-14,17-23H2,1-8H3/t26-,29-,32+,35-,36-,37+/m1/s1

Potential Energy
Epot(MMFF94)=242.461 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 526.853 g/mol
• logS: -12.5259
• SlogP: 10.0977
• Reactive groups: 0

Topological Properties

• Globularity: 0.0588187
• Sterimol/B1: 3.7034
• Sterimol/B2: 4.43656
• Sterimol/B3: 5.63246
• Sterimol/B4: 5.7453
• Sterimol/L: 24.8419

Surface and Volume Properties

• Accessible surface: 826.245
• Positive charged surface: 580.112
• Negative charged surface: 246.134
• Volume: 572.75
• Hydrophobic surface: 689.392
• Hydrophilic surface: 136.853

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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