NCID-ZINC05954808

MMsINC code: MMs02512886

• Type: Neutral
• Formula: C₂₆H₃₅N₅O₅
• SMILES: O1C(COC(=O)CCCCCCCCCc2ccccc2)C(N=[N+]=[N-])CC1N1C=C(C)C(=O)NC1=O
• InChI: InChI=1/C26H35N5O5/c1-19-17-31(26(34)28-25(19)33)23-16-21(29-30-27)22(36-23)18-35-24(32)15-11-6-4-2-3-5-8-12-20-13-9-7-10-14-20/h7,9-10,13-14,17,21-23H,2-6,8,11-12,15-16,18H2,1H3,(H,28,33,34)/t21-,22+,23-/m1/s1

Potential Energy
Epot(MMFF94)=48.2451 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 497.596 g/mol
• logS: -6.59011
• SlogP: 5.14257
• Reactive groups: 1

Topological Properties

• Globularity: 0.0198303
• Sterimol/B1: 2.32418
• Sterimol/B2: 3.00395
• Sterimol/B3: 5.06502
• Sterimol/B4: 10.8704
• Sterimol/L: 27.8162

Surface and Volume Properties

• Accessible surface: 905.789
• Positive charged surface: 580.349
• Negative charged surface: 325.44
• Volume: 482.375
• Hydrophobic surface: 675.903
• Hydrophilic surface: 229.886

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• 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