NCID-ZINC05541143

MMsINC code: MMs02471878

• Type: Neutral
• Formula: C₂₃H₂₈N₄O₅
• SMILES: O(C)c1ccc(N=NC(=O)NC(CC(C)C)C(=O)NC(Cc2ccccc2)C(O)=O)cc1
• InChI: InChI=1/C23H28N4O5/c1-15(2)13-19(25-23(31)27-26-17-9-11-18(32-3)12-10-17)21(28)24-20(22(29)30)14-16-7-5-4-6-8-16/h4-12,15,19-20H,13-14H2,1-3H3,(H,24,28)(H,25,31)(H,29,30)/b27-26+/t19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=120.661 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 440.5 g/mol
• logS: -5.28993
• SlogP: 3.71527
• Reactive groups: 0

Topological Properties

• Globularity: 0.0769347
• Sterimol/B1: 1.969
• Sterimol/B2: 4.25877
• Sterimol/B3: 4.47654
• Sterimol/B4: 10.0801
• Sterimol/L: 19.8264

Surface and Volume Properties

• Accessible surface: 716.16
• Positive charged surface: 448.143
• Negative charged surface: 268.017
• Volume: 420.875
• Hydrophobic surface: 516.666
• Hydrophilic surface: 199.494

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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