NCID-ZINC05742793

MMsINC code: MMs02493691

• Type: Neutral
• Formula: C₃₂H₃₆N₄O₂
• SMILES: OC(=O)CCC1/C=2/N\C(=C/C3=N\C(=C/c4[nH]c(\C=C/5\N=C(C=C\5C)/C=2/C)c(CC)c4C)\C(C=C)=C3C)\C1C
• InChI: InChI=1/C32H36N4O2/c1-8-21-18(5)27-15-30-22(9-2)17(4)26(34-30)14-28-19(6)23(10-11-31(37)38)32(36-28)20(7)25-12-16(3)24(33-25)13-29(21)35-27/h9,12-15,19,23,35-36H,2,8,10-11H2,1,3-7H3,(H,37,38)/b24-13-,28-14-,30-15-,32-20-/t19-,23+/m0/s1

Potential Energy
Epot(MMFF94)=161.061 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 508.666 g/mol
• logS: -6.2187
• SlogP: 6.81709
• Reactive groups: 0

Topological Properties

• Globularity: 0.0344254
• Sterimol/B1: 2.61046
• Sterimol/B2: 3.97341
• Sterimol/B3: 4.94327
• Sterimol/B4: 11.3492
• Sterimol/L: 18.8549

Surface and Volume Properties

• Accessible surface: 798.984
• Positive charged surface: 480.659
• Negative charged surface: 313.73
• Volume: 513.875
• Hydrophobic surface: 600.966
• Hydrophilic surface: 198.018

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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