NCID-ZINC06002538

MMsINC code: MMs02514527

• Type: Neutral
• Formula: C₂₂H₃₄N₄O₅
• SMILES: O(C(C)(C)C)C(=O)NCC(=O)NC(NC(=O)C(CC(C)C)C(=O)N)Cc1ccccc1
• InChI: InChI=1/C22H34N4O5/c1-14(2)11-16(19(23)28)20(29)26-17(12-15-9-7-6-8-10-15)25-18(27)13-24-21(30)31-22(3,4)5/h6-10,14,16-17H,11-13H2,1-5H3,(H2,23,28)(H,24,30)(H,25,27)(H,26,29)/t16-,17-/m1/s1

Potential Energy
Epot(MMFF94)=48.5262 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 434.537 g/mol
• logS: -4.78471
• SlogP: 1.45987
• Reactive groups: 0

Topological Properties

• Globularity: 0.0755229
• Sterimol/B1: 2.2467
• Sterimol/B2: 2.97572
• Sterimol/B3: 5.90034
• Sterimol/B4: 10.2653
• Sterimol/L: 19.022

Surface and Volume Properties

• Accessible surface: 786.531
• Positive charged surface: 524.607
• Negative charged surface: 261.924
• Volume: 429.625
• Hydrophobic surface: 497.412
• Hydrophilic surface: 289.119

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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