NCID-ZINC05618676

MMsINC code: MMs02481023

• Type: Neutral
• Formula: C₂₄H₂₇N₅O₅
• SMILES: O1c2c(ccc(NC(=O)C(NC(OCc3ccccc3)=O)CCCNC(N)=N)c2)C(=CC1=O)C
• InChI: InChI=1/C24H27N5O5/c1-15-12-21(30)34-20-13-17(9-10-18(15)20)28-22(31)19(8-5-11-27-23(25)26)29-24(32)33-14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13,19H,5,8,11,14H2,1H3,(H,28,31)(H,29,32)(H4,25,26,27)/t19-/m0/s1

Potential Energy
Epot(MMFF94)=55.1944 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 465.51 g/mol
• logS: -6.04486
• SlogP: 2.77207
• Reactive groups: 0

Topological Properties

• Globularity: 0.031581
• Sterimol/B1: 2.85897
• Sterimol/B2: 3.49787
• Sterimol/B3: 3.78652
• Sterimol/B4: 12.8154
• Sterimol/L: 20.0363

Surface and Volume Properties

• Accessible surface: 801.836
• Positive charged surface: 505.481
• Negative charged surface: 296.355
• Volume: 433.75
• Hydrophobic surface: 506.874
• Hydrophilic surface: 294.962

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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