NCID-ZINC06002536

MMsINC code: MMs02514522

• Type: Neutral
• Formula: C₂₂H₃₄N₄O₅
• SMILES: O(C(C)(C)C)C(=O)NCC(=O)NC(NC(=O)/C(=C(\O)/N)/CC(C)C)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/h6-10,14,17,28H,11-13,23H2,1-5H3,(H,24,30)(H,25,27)(H,26,29)/b19-16+/t17-/m1/s1

Potential Energy
Epot(MMFF94)=45.2303 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 434.537 g/mol
• logS: -4.36663
• SlogP: 2.08667
• Reactive groups: 0

Topological Properties

• Globularity: 0.0789116
• Sterimol/B1: 2.18316
• Sterimol/B2: 3.1448
• Sterimol/B3: 4.7241
• Sterimol/B4: 12.4758
• Sterimol/L: 17.7775

Surface and Volume Properties

• Accessible surface: 767.768
• Positive charged surface: 512.654
• Negative charged surface: 255.114
• Volume: 430.25
• Hydrophobic surface: 489.827
• Hydrophilic surface: 277.941

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 0
• Oprea's lead like rule: 1