ALFAAESAR-ZINC05224267

MMsINC code: MMs00025308

• Type: Neutral
• Formula: C₃₂H₃₈N₄
• SMILES: [nH]1c2C=C3N=C(C=c4[nH]c(=CC5=NC(=Cc1c(C)c2CC)C(CC)=C5C)c(C)c4CC)C(CC)=C3C
• InChI: InChI=1/C32H38N4/c1-9-21-17(5)25-13-26-18(6)23(11-3)31(34-26)16-32-24(12-4)20(8)28(36-32)15-30-22(10-2)19(7)27(35-30)14-29(21)33-25/h13-16,34-35H,9-12H2,1-8H3/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

Potential Energy
Epot(MMFF94)=98.2099 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 478.684 g/mol
• logS: -7.3011
• SlogP: 6.40318
• Reactive groups: 0

Topological Properties

• Globularity: 0.0466419
• Sterimol/B1: 2.568
• Sterimol/B2: 2.5923
• Sterimol/B3: 4.11414
• Sterimol/B4: 12.6581
• Sterimol/L: 16.4506

Surface and Volume Properties

• Accessible surface: 790.037
• Positive charged surface: 498.667
• Negative charged surface: 291.371
• Volume: 510.875
• Hydrophobic surface: 674.758
• Hydrophilic surface: 115.279

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: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0