IBS-ZINC02135249

MMsINC code: MMs01793795

• Type: Neutral
• Formula: C₂₄H₂₂N₄O₆
• SMILES: O1c2cc(ccc2OC1)CN1C(=O)C2C(C(NC23c2c(NC3=O)cccc2)CCC(=O)N)C1=O
• InChI: InChI=1/C24H22N4O6/c25-18(29)8-6-15-19-20(24(27-15)13-3-1-2-4-14(13)26-23(24)32)22(31)28(21(19)30)10-12-5-7-16-17(9-12)34-11-33-16/h1-5,7,9,15,19-20,27H,6,8,10-11H2,(H2,25,29)(H,26,32)/t15-,19-,20+,24-/m1/s1

Potential Energy
Epot(MMFF94)=113.645 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 462.462 g/mol
• logS: -3.82609
• SlogP: 1.1793
• Reactive groups: 0

Topological Properties

• Globularity: 0.158009
• Sterimol/B1: 3.69157
• Sterimol/B2: 4.1484
• Sterimol/B3: 5.01913
• Sterimol/B4: 8.75601
• Sterimol/L: 16.1872

Surface and Volume Properties

• Accessible surface: 647.116
• Positive charged surface: 428.311
• Negative charged surface: 218.805
• Volume: 400.25
• Hydrophobic surface: 356.736
• Hydrophilic surface: 290.38

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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