ACROSORGANICS-ZINC04208852

MMsINC code: MMs00016717

• Type: Neutral
• Formula: C₃₆H₄₆N₄
• SMILES: [nH]1c2C=C3N=C(C=c4[nH]c(=CC5=NC(=Cc1c(CC)c2CC)C(CC)=C5CC)c(CC)c4CC)C(CC)=C3CC
• InChI: InChI=1/C36H46N4/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30/h17-20,37,40H,9-16H2,1-8H3/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-

Potential Energy
Epot(MMFF94)=90.6138 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 534.792 g/mol
• logS: -9.36198
• SlogP: 7.69128
• Reactive groups: 0

Topological Properties

• Globularity: 0.0748219
• Sterimol/B1: 2.09724
• Sterimol/B2: 2.43443
• Sterimol/B3: 5.40727
• Sterimol/B4: 14.2425
• Sterimol/L: 16.9287

Surface and Volume Properties

• Accessible surface: 854.252
• Positive charged surface: 578.568
• Negative charged surface: 275.684
• Volume: 582.125
• Hydrophobic surface: 654.549
• Hydrophilic surface: 199.703

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