NCID-ZINC05341479

MMsINC code: MMs02453773

• Type: Neutral
• Formula: C₂₆H₃₄N₄O₅
• SMILES: O1C(C(C)C)(C(=O)NCCc2c3c([nH]c2)cccc3)C(=O)N2C(C(C)C)C(=O)N3C(CCC3)C12O
• InChI: InChI=1/C26H34N4O5/c1-15(2)21-22(31)29-13-7-10-20(29)26(34)30(21)24(33)25(35-26,16(3)4)23(32)27-12-11-17-14-28-19-9-6-5-8-18(17)19/h5-6,8-9,14-16,20-21,28,34H,7,10-13H2,1-4H3,(H,27,32)/t20-,21+,25+,26+/m0/s1

Potential Energy
Epot(MMFF94)=129.097 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 482.581 g/mol
• logS: -4.37912
• SlogP: 1.75547
• Reactive groups: 0

Topological Properties

• Globularity: 0.113731
• Sterimol/B1: 3.37001
• Sterimol/B2: 4.22557
• Sterimol/B3: 4.64924
• Sterimol/B4: 9.48284
• Sterimol/L: 18.5498

Surface and Volume Properties

• Accessible surface: 735.717
• Positive charged surface: 474.823
• Negative charged surface: 255.952
• Volume: 456.75
• Hydrophobic surface: 540.356
• Hydrophilic surface: 195.361

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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