NCID-ZINC05439065

MMsINC code: MMs02462690

• Type: Neutral
• Formula: C₃₆H₃₈N₄O₅
• SMILES: O=C1c2c=3[nH]c(=CC4=NC(=Cc5[nH]c(C=C6N=C(C=3C1C(OC)=O)C(CCC(OC)=O)C6C)c(C)c5C=C)C(C)=C4CC)c2C
• InChI: InChI=1/C36H38N4O5/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(41)44-7)33(39-25)31-32(36(43)45-8)35(42)30-19(6)26(40-34(30)31)15-28-21(10-2)17(4)24(38-28)14-27(20)37-23/h9,13-15,18,22,32,37,40H,1,10-12H2,2-8H3/b23-13-,24-14-,25-13-,26-15-,27-14-,28-15-,33-31-/t18-,22+,32+/m0/s1

Potential Energy
Epot(MMFF94)=227.773 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 606.723 g/mol
• logS: -6.63804
• SlogP: 4.75614
• Reactive groups: 1

Topological Properties

• Globularity: 0.0437319
• Sterimol/B1: 3.10963
• Sterimol/B2: 4.48142
• Sterimol/B3: 4.48952
• Sterimol/B4: 11.0151
• Sterimol/L: 20.2731

Surface and Volume Properties

• Accessible surface: 863.722
• Positive charged surface: 544.659
• Negative charged surface: 319.063
• Volume: 580.625
• Hydrophobic surface: 685.382
• Hydrophilic surface: 178.34

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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