ANALYTICONDISCOVERY-ZINC08294981

MMsINC code: MMs00039065

• Type: Neutral
• Formula: C₂₁H₃₆N₄O₅
• SMILES: O(C(=O)C(NC(=O)C1N(CCC1NC(=O)NCC=C)C(=O)CC(C)(C)C)C(C)C)C
• InChI: InChI=1/C21H36N4O5/c1-8-10-22-20(29)23-14-9-11-25(15(26)12-21(4,5)6)17(14)18(27)24-16(13(2)3)19(28)30-7/h8,13-14,16-17H,1,9-12H2,2-7H3,(H,24,27)(H2,22,23,29)/t14-,16+,17-/m0/s1

Potential Energy
Epot(MMFF94)=82.5433 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 424.542 g/mol
• logS: -3.58403
• SlogP: 1.1911
• Reactive groups: 1

Topological Properties

• Globularity: 0.135131
• Sterimol/B1: 2.38602
• Sterimol/B2: 5.97796
• Sterimol/B3: 6.88226
• Sterimol/B4: 8.44752
• Sterimol/L: 18.3074

Surface and Volume Properties

• Accessible surface: 752.044
• Positive charged surface: 550.716
• Negative charged surface: 201.329
• Volume: 424.875
• Hydrophobic surface: 501.07
• Hydrophilic surface: 250.974

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