NCID-ZINC05439695

MMsINC code: MMs02462992

• Type: Neutral
• Formula: C₂₉H₄₉N₇O₅
• SMILES: O1C(C)C(NC(=O)CNC(=O)CCCCCCCCCCCCC(C)C)C(O)C(O)C1Nc1ncnc2[nH]cnc12
• InChI: InChI=1/C29H49N7O5/c1-19(2)14-12-10-8-6-4-5-7-9-11-13-15-21(37)30-16-22(38)35-23-20(3)41-29(26(40)25(23)39)36-28-24-27(32-17-31-24)33-18-34-28/h17-20,23,25-26,29,39-40H,4-16H2,1-3H3,(H,30,37)(H,35,38)(H2,31,32,33,34,36)/t20-,23+,25-,26-,29+/m0/s1

Potential Energy
Epot(MMFF94)=101.79 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 575.755 g/mol
• logS: -8.92613
• SlogP: 3.1696
• Reactive groups: 0

Topological Properties

• Globularity: 0.0135744
• Sterimol/B1: 2.84338
• Sterimol/B2: 4.5452
• Sterimol/B3: 5.32574
• Sterimol/B4: 5.88505
• Sterimol/L: 35.9353

Surface and Volume Properties

• Accessible surface: 1043.83
• Positive charged surface: 832.598
• Negative charged surface: 211.233
• Volume: 575.75
• Hydrophobic surface: 688.094
• Hydrophilic surface: 355.736

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0