NIH-ZINC04111249

MMsINC code: MMs02532321

• Type: Neutral
• Formula: C₂₂H₃₂N₄O₅
• SMILES: O(C(C)(C)C)C(=O)NC(C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)N)C
• InChI: InChI=1/C22H32N4O5/c1-14(24-21(30)31-22(2,3)4)20(29)26-12-8-11-17(26)19(28)25-16(18(23)27)13-15-9-6-5-7-10-15/h5-7,9-10,14,16-17H,8,11-13H2,1-4H3,(H2,23,27)(H,24,30)(H,25,28)/t14-,16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=105.808 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 432.521 g/mol
• logS: -4.04823
• SlogP: 1.10337
• Reactive groups: 0

Topological Properties

• Globularity: 0.110452
• Sterimol/B1: 4.0302
• Sterimol/B2: 4.18116
• Sterimol/B3: 5.89279
• Sterimol/B4: 8.65583
• Sterimol/L: 17.1763

Surface and Volume Properties

• Accessible surface: 739.109
• Positive charged surface: 489.376
• Negative charged surface: 249.733
• Volume: 419.5
• Hydrophobic surface: 500.234
• Hydrophilic surface: 238.875

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 1