NCID-ZINC05273576

MMsINC code: MMs02450743

• Type: Neutral
• Formula: C₂₂H₂₆N₄O₅
• SMILES: OC(=O)CNC(=O)C(NC(=O)CNC(=O)C(N)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1/C22H26N4O5/c23-17(11-15-7-3-1-4-8-15)21(30)24-13-19(27)26-18(22(31)25-14-20(28)29)12-16-9-5-2-6-10-16/h1-10,17-18H,11-14,23H2,(H,24,30)(H,25,31)(H,26,27)(H,28,29)/t17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=110.903 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.473 g/mol
• logS: -3.45419
• SlogP: -0.39916
• Reactive groups: 0

Topological Properties

• Globularity: 0.0932928
• Sterimol/B1: 2.77745
• Sterimol/B2: 5.61709
• Sterimol/B3: 6.24283
• Sterimol/B4: 8.37798
• Sterimol/L: 19.4272

Surface and Volume Properties

• Accessible surface: 756.935
• Positive charged surface: 455.66
• Negative charged surface: 301.275
• Volume: 406.125
• Hydrophobic surface: 490.857
• Hydrophilic surface: 266.078

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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: 0