PUBCHEM-ZINC04823662

MMsINC code: MMs03175522

• Type: Neutral
• Formula: C₃₁H₃₁N₅O₄
• SMILES: O1C(Cn2c3ncnc(N)c3nc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
• InChI: InChI=1/C31H31N5O4/c32-29-26-30(34-20-33-29)36(21-35-26)16-25-27(37-17-22-10-4-1-5-11-22)28(38-18-23-12-6-2-7-13-23)31(40-25)39-19-24-14-8-3-9-15-24/h1-15,20-21,25,27-28,31H,16-19H2,(H2,32,33,34)/t25-,27+,28+,31-/m0/s1

Potential Energy
Epot(MMFF94)=147.988 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 537.62 g/mol
• logS: -7.30192
• SlogP: 5.5866
• Reactive groups: 0

Topological Properties

• Globularity: 0.1995
• Sterimol/B1: 2.34837
• Sterimol/B2: 3.08152
• Sterimol/B3: 6.76582
• Sterimol/B4: 13.5985
• Sterimol/L: 17.5998

Surface and Volume Properties

• Accessible surface: 820.792
• Positive charged surface: 548.673
• Negative charged surface: 272.12
• Volume: 520.625
• Hydrophobic surface: 651.095
• Hydrophilic surface: 169.697

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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