NCID-ZINC05542369

MMsINC code: MMs02472583

• Type: Neutral
• Formula: C₂₄H₂₈N₆O₄
• SMILES: O=C1Nc2c(ccc(NC(=O)C(NC(OCc3ccccc3)=O)CCCNC(N)=N)c2)C(=C1)C
• InChI: InChI=1/C24H28N6O4/c1-15-12-21(31)29-20-13-17(9-10-18(15)20)28-22(32)19(8-5-11-27-23(25)26)30-24(33)34-14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13,19H,5,8,11,14H2,1H3,(H,28,32)(H,29,31)(H,30,33)(H4,25,26,27)/t19-/m0/s1

Potential Energy
Epot(MMFF94)=38.6895 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 464.526 g/mol
• logS: -5.48905
• SlogP: 2.80517
• Reactive groups: 0

Topological Properties

• Globularity: 0.0328195
• Sterimol/B1: 2.91947
• Sterimol/B2: 3.6494
• Sterimol/B3: 3.68046
• Sterimol/B4: 12.8302
• Sterimol/L: 20.0456

Surface and Volume Properties

• Accessible surface: 794.657
• Positive charged surface: 505.635
• Negative charged surface: 289.022
• Volume: 437.5
• Hydrophobic surface: 494.915
• Hydrophilic surface: 299.742

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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: 1
• Oprea's lead like rule: 0